N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

  • Description:
  • Formula: C31H34F2N6O2
  • Molar mass: 560.6 g mol-1
  • InChI Key: HAYYBYPASCDWEQ-UHFFFAOYSA-N
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

Identifiers (21)

  • Standard InChI: InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40) (Source: PubChem)
  • IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (Source: PubChem)
  • PubChem CID: 25141092 (Source: PubChem)
  • SMILES String: CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3=NNC4=C3C=C(C=C4)CC5=CC(=CC(=C5)F)F)NC6CCOCC6 (Source: PubChem)
  • Connectivity SMILES string: CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3=NNC4=C3C=C(C=C4)CC5=CC(=CC(=C5)F)F)NC6CCOCC6 (Source: PubChem)
  • Standard InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N (Source: PubChem)
  • CAS Registry Number: 1108743-60-7 (Source: PubChem)
  • ChEBI ID: CHEBI:195558 (Source: PubChem)
  • ChEMBL ID: CHEMBL1983268 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID101510637 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID101026450 (Source: PubChem)
  • Wikidata ID: Q25323953 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EX14 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Entrectinib (Source: ChEMBL)
  • Connectivity SMILES string: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1 (Source: ChEMBL)
  • European Medicines Agency Name: Entrectinib (Source: ChEMBL)
  • International Nonproprietary Name: Entrectinib (Source: ChEMBL)
  • Preferred Name: ENTRECTINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40) (Source: ChEMBL)
  • Standard InChIKey: HAYYBYPASCDWEQ-UHFFFAOYSA-N (Source: ChEMBL)
  • US Adopted Name: Entrectinib (Source: ChEMBL)

    • Sources: PubChem (12) ChEMBL (9)

    Data (41)

  • Mass parameters: 560.27113067 (Source: PubChem)
  • Surface parameters: 85.5 (Source: PubChem)
  • Thermodynamic parameters: 5.7 (Source: PubChem)
  • Molecule statistics: 3 (Source: PubChem)
  • Molecule statistics: 8 (Source: PubChem)
  • Surface parameters: 41 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Stuctural analysis: 846 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 5.7 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 560.27113067 Da (Source: PubChem)
  • Molecule statistics: 41 (Source: PubChem)
  • Molecule statistics: 8 (Source: PubChem)
  • Molecule statistics: 3 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 846 (Source: PubChem)
  • Stuctural analysis: 429 (Source: PubChem)
  • Mass parameters: 560.6 g/mol (Source: PubChem)
  • Mass parameters: 560.27113067 Da (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Surface parameters: 85.5 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 4 (Source: ChEMBL)
  • Thermodynamic parameters: 5.03 (Source: ChEMBL)
  • Molecule statistics: 41 (Source: ChEMBL)
  • Molecule statistics: 6 (Source: ChEMBL)
  • Molecule statistics: 3 (Source: ChEMBL)
  • Mass parameters: 560.65 g/mol (Source: ChEMBL)
  • Mass parameters: 560.65 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.35 (Source: ChEMBL)
  • Molecule statistics: 85.52 (Source: ChEMBL)
  • Molecule statistics: 0.29 (Source: ChEMBL)
  • Molecule statistics: 7 (Source: ChEMBL)
  • Molecule statistics: 2 (Source: ChEMBL)

    • Sources: PubChem (29) ChEMBL (12)

    Information (7)

  • Chemical formula: C31H34F2N6O2 (Source: PubChem)
  • Chirality: 2 (Source: ChEMBL)
  • Chemical formula: C31H34F2N6O2 (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)