N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

  • Description:
  • Formula: C23H18ClF2N3O3S
  • Molar mass: 489.9 g mol-1
  • InChI Key: GPXBXXGIAQBQNI-UHFFFAOYSA-N
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

Identifiers (35)

  • Standard InChI: InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28) (Source: PubChem)
  • IUPAC Name: N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (Source: PubChem)
  • PubChem CID: 42611257 (Source: PubChem)
  • SMILES String: CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)F (Source: PubChem)
  • CAS Registry Number: 918504-65-1 (Source: DrugBank)
  • Standard InChI: InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28) (Source: ChEMBL)
  • Standard InChIKey: GPXBXXGIAQBQNI-UHFFFAOYSA-N (Source: ChEMBL)
  • SMILES String: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F (Source: ChEMBL)
  • ChEMBL ID: CHEMBL1229517 (Source: ChEMBL)
  • DrugBank ID: DB08881 (Source: DrugBank)
  • CompTox Dashboard Substance ID: DTXSID50238710 (Source: USEPA CompTox Dashboard)
  • Drug Central ID: 4185 (Source: PubChem)
  • IUPAC Name: N-{3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide (Source: DrugBank)
  • Brand Name: Zelboraf (Source: DrugBank)
  • CompTox Dashboard Substance ID: DTXSID50238710 (Source: PubChem)
  • BindingDB ID: 50396483 (Source: UniChem)
  • CCDC CSD ID: ODEROH (Source: UniChem)
  • European Community Number: 850-250-7 (Source: PubChem)
  • Drug Name: Vemurafenib (Source: ChEMBL)
  • CAS Registry Number: 918504-65-1 (Source: PubChem)
  • Connectivity SMILES string: CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)F (Source: PubChem)
  • Standard InChIKey: GPXBXXGIAQBQNI-UHFFFAOYSA-N (Source: PubChem)
  • ChEBI ID: CHEBI:63637 (Source: PubChem)
  • ChEMBL ID: CHEMBL1229517 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID00161201 (Source: PubChem)
  • Wikidata ID: Q423111 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EC01 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Vemurafenib (Source: ChEMBL)
  • British National Formulary: Vemurafenib (Source: ChEMBL)
  • Connectivity SMILES string: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F (Source: ChEMBL)
  • European Medicines Agency Name: Vemurafenib (Source: ChEMBL)
  • International Nonproprietary Name: Vemurafenib (Source: ChEMBL)
  • Merck Index Name: Vemurafenib (Source: ChEMBL)
  • Preferred Name: VEMURAFENIB (Source: ChEMBL)
  • US Adopted Name: Vemurafenib (Source: ChEMBL)

    • Sources: PubChem (14) DrugBank (4) ChEMBL (14) USEPA CompTox Dashboard (1) UniChem (2)

    Data (43)

  • Thermodynamic parameters: 5.1 (Source: PubChem)
  • Surface parameters: 33 (Source: PubChem)
  • Molecule statistics: 4 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)
  • Stuctural analysis: 790 (Source: PubChem)
  • Molecule statistics: 7 (Source: ChEMBL)
  • Surface parameters: 100 (Source: PubChem)
  • Mass parameters: 489.93 (Source: ChEMBL)
  • Surface parameters: 91.92 (Source: ChEMBL)
  • Molecule statistics: 33 (Source: ChEMBL)
  • Mass parameters: 489.0725466 Da (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 5 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 489.0725466 Da (Source: PubChem)
  • Molecule statistics: 33 (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Molecule statistics: 2 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 790 (Source: PubChem)
  • Stuctural analysis: 355.2 (Source: PubChem)
  • Mass parameters: 489.9 g/mol (Source: PubChem)
  • Mass parameters: 489.0725466 Da (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Surface parameters: 100 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 4 (Source: ChEMBL)
  • Thermodynamic parameters: 5.54 (Source: ChEMBL)
  • Molecule statistics: 33 (Source: ChEMBL)
  • Molecule statistics: 4 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)
  • Mass parameters: 489.93 g/mol (Source: ChEMBL)
  • Mass parameters: 489.93 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.38 (Source: ChEMBL)
  • Molecule statistics: 91.92 (Source: ChEMBL)
  • Molecule statistics: 0.33 (Source: ChEMBL)
  • Molecule statistics: 7 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)

    • Sources: PubChem (25) ChEMBL (18)

    Information (7)

  • Chemical formula: C23H18ClF2N3O3S (Source: PubChem)
  • Chirality: 2 (Source: ChEMBL)
  • Chemical formula: C23H18ClF2N3O3S (Source: ChEMBL)
  • Molecule type: Small molecule (Source: ChEMBL)
  • Passes the rule of three : N (Source: ChEMBL)
  • USAN STEM Defintion: rapidly accelerated fibrosarcoma (RAF) kinase inhibitors (Source: ChEMBL)
  • USAN STEM: -rafenib (Source: ChEMBL)

    • Sources: PubChem (1) ChEMBL (6)