N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

  • Description:
  • Formula: C23H20F3N5O2S2
  • Molar mass: 519.6 g mol-1
  • InChI Key: BFSMGDJOXZAERB-UHFFFAOYSA-N
N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

Identifiers (23)

  • Standard InChI: InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29) (Source: PubChem)
  • IUPAC Name: N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (Source: PubChem)
  • PubChem CID: 44462760 (Source: PubChem)
  • SMILES String: CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F (Source: PubChem)
  • Connectivity SMILES string: CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F (Source: PubChem)
  • Standard InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N (Source: PubChem)
  • CAS Registry Number: 1195765-45-7 (Source: PubChem)
  • ChEBI ID: CHEBI:75045 (Source: PubChem)
  • ChEMBL ID: CHEMBL2028663 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID8074990 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID20152499 (Source: PubChem)
  • European Community Number: 689-166-9 (Source: PubChem)
  • Wikidata ID: Q3011604 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EC02 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Dabrafenib (Source: ChEMBL)
  • British National Formulary: Dabrafenib (Source: ChEMBL)
  • Connectivity SMILES string: CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1 (Source: ChEMBL)
  • International Nonproprietary Name: Dabrafenib (Source: ChEMBL)
  • Merck Index Name: Dabrafenib (Source: ChEMBL)
  • Preferred Name: DABRAFENIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29) (Source: ChEMBL)
  • Standard InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N (Source: ChEMBL)
  • US Adopted Name: Dabrafenib (Source: ChEMBL)

    • Sources: PubChem (13) ChEMBL (10)

    Data (32)

  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 4.8 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 519.10105173 Da (Source: PubChem)
  • Molecule statistics: 35 (Source: PubChem)
  • Molecule statistics: 11 (Source: PubChem)
  • Molecule statistics: 2 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 817 (Source: PubChem)
  • Stuctural analysis: 371.3 (Source: PubChem)
  • Mass parameters: 519.6 g/mol (Source: PubChem)
  • Mass parameters: 519.10105173 Da (Source: PubChem)
  • Molecule statistics: 6 (Source: PubChem)
  • Surface parameters: 147 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 4 (Source: ChEMBL)
  • Thermodynamic parameters: 5.36 (Source: ChEMBL)
  • Molecule statistics: 35 (Source: ChEMBL)
  • Molecule statistics: 7 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)
  • Mass parameters: 519.57 g/mol (Source: ChEMBL)
  • Mass parameters: 519.57 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.24 (Source: ChEMBL)
  • Molecule statistics: 110.86 (Source: ChEMBL)
  • Molecule statistics: 0.37 (Source: ChEMBL)
  • Molecule statistics: 5 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)

    • Sources: PubChem (20) ChEMBL (12)

    Information (7)

  • Chemical formula: C23H20F3N5O2S2 (Source: PubChem)
  • Chirality: 2 (Source: ChEMBL)
  • Chemical formula: C23H20F3N5O2S2 (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)