(3S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide

  • Description:
  • Formula: C21H22F2N6O2
  • Molar mass: 428.4 g mol-1
  • InChI Key: NYNZQNWKBKUAII-KBXCAEBGSA-N
(3S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide

Identifiers (20)

  • Standard InChI: InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1 (Source: PubChem)
  • IUPAC Name: (3S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide (Source: PubChem)
  • PubChem CID: 46188928 (Source: PubChem)
  • SMILES String: C1C[C@@H](N(C1)C2=NC3=C(C=NN3C=C2)NC(=O)N4CC[C@@H](C4)O)C5=C(C=CC(=C5)F)F (Source: PubChem)
  • Connectivity SMILES string: C1CC(N(C1)C2=NC3=C(C=NN3C=C2)NC(=O)N4CCC(C4)O)C5=C(C=CC(=C5)F)F (Source: PubChem)
  • Standard InChIKey: NYNZQNWKBKUAII-KBXCAEBGSA-N (Source: PubChem)
  • CAS Registry Number: 1223403-58-4 (Source: PubChem)
  • ChEMBL ID: CHEMBL3889654 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID001493220 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID101020707 (Source: PubChem)
  • European Community Number: 826-190-2 (Source: PubChem)
  • Wikidata ID: Q27081513 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EX12 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Larotrectinib (Source: ChEMBL)
  • Connectivity SMILES string: O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1 (Source: ChEMBL)
  • International Nonproprietary Name: Larotrectinib (Source: ChEMBL)
  • Preferred Name: LAROTRECTINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1 (Source: ChEMBL)
  • Standard InChIKey: NYNZQNWKBKUAII-KBXCAEBGSA-N (Source: ChEMBL)
  • US Adopted Name: Larotrectinib (Source: ChEMBL)

    • Sources: PubChem (12) ChEMBL (8)

    Data (40)

  • Mass parameters: 428.17723029 (Source: PubChem)
  • Surface parameters: 86 (Source: PubChem)
  • Thermodynamic parameters: 1.7 (Source: PubChem)
  • Molecule statistics: 2 (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Surface parameters: 31 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 3 (Source: PubChem)
  • Stuctural analysis: 659 (Source: PubChem)
  • Molecule statistics: 2 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 1.7 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 2 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 428.17723029 Da (Source: PubChem)
  • Molecule statistics: 31 (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Molecule statistics: 2 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 659 (Source: PubChem)
  • Stuctural analysis: 315.3 (Source: PubChem)
  • Mass parameters: 428.4 g/mol (Source: PubChem)
  • Mass parameters: 428.17723029 Da (Source: PubChem)
  • Molecule statistics: 3 (Source: PubChem)
  • Surface parameters: 86 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3 (Source: ChEMBL)
  • Thermodynamic parameters: 2.95 (Source: ChEMBL)
  • Molecule statistics: 31 (Source: ChEMBL)
  • Molecule statistics: 6 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)
  • Mass parameters: 428.44 g/mol (Source: ChEMBL)
  • Mass parameters: 428.44 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.76 (Source: ChEMBL)
  • Molecule statistics: 86.00 (Source: ChEMBL)
  • Molecule statistics: 0.67 (Source: ChEMBL)
  • Molecule statistics: 3 (Source: ChEMBL)

    • Sources: PubChem (29) ChEMBL (11)

    Information (7)

  • Chemical formula: C21H22F2N6O2 (Source: PubChem)
  • Chirality: 1 (Source: ChEMBL)
  • Chemical formula: C21H22F2N6O2 (Source: ChEMBL)
  • Molecule type: Small molecule (Source: ChEMBL)
  • Passes the rule of three : N (Source: ChEMBL)
  • USAN STEM Defintion: tyrosine kinase inhibitors: tropomyosin receptor kinase (TRK) inhibitors (Source: ChEMBL)
  • USAN STEM: -tinib (Source: ChEMBL)

    • Sources: PubChem (1) ChEMBL (6)