[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone

  • Description:
  • Formula: C21H21F3IN3O2
  • Molar mass: 531.3 g mol-1
  • InChI Key: BSMCAPRUBJMWDF-KRWDZBQOSA-N
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone

Identifiers (22)

  • Standard InChI: InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 (Source: PubChem)
  • IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone (Source: PubChem)
  • PubChem CID: 16222096 (Source: PubChem)
  • SMILES String: C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O (Source: PubChem)
  • Connectivity SMILES string: C1CCNC(C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O (Source: PubChem)
  • Standard InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N (Source: PubChem)
  • CAS Registry Number: 934660-93-2 (Source: PubChem)
  • ChEBI ID: CHEBI:90851 (Source: PubChem)
  • ChEMBL ID: CHEMBL2146883 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID80161926 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID60239435 (Source: PubChem)
  • Wikidata ID: Q15708292 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EE02 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Cobimetinib (Source: ChEMBL)
  • British National Formulary: Cobimetinib (Source: ChEMBL)
  • Connectivity SMILES string: O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1 (Source: ChEMBL)
  • International Nonproprietary Name: Cobimetinib (Source: ChEMBL)
  • Merck Index Name: Cobimetinib (Source: ChEMBL)
  • Preferred Name: COBIMETINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1 (Source: ChEMBL)
  • Standard InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N (Source: ChEMBL)
  • US Adopted Name: Cobimetinib (Source: ChEMBL)
  • Data (32)

  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3.9 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 531.06306 Da (Source: PubChem)
  • Molecule statistics: 30 (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Molecule statistics: 3 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 624 (Source: PubChem)
  • Stuctural analysis: 328.4 (Source: PubChem)
  • Mass parameters: 531.3 g/mol (Source: PubChem)
  • Mass parameters: 531.06306 Da (Source: PubChem)
  • Molecule statistics: 4 (Source: PubChem)
  • Surface parameters: 64.6 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 2 (Source: ChEMBL)
  • Thermodynamic parameters: 3.78 (Source: ChEMBL)
  • Molecule statistics: 30 (Source: ChEMBL)
  • Molecule statistics: 4 (Source: ChEMBL)
  • Molecule statistics: 3 (Source: ChEMBL)
  • Mass parameters: 531.32 g/mol (Source: ChEMBL)
  • Mass parameters: 531.32 g/mol (Source: ChEMBL)
  • Molecule statistics: -0.86 (Source: ChEMBL)
  • Molecule statistics: 64.60 (Source: ChEMBL)
  • Molecule statistics: 0.53 (Source: ChEMBL)
  • Molecule statistics: 4 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)
  • Information (7)

  • Chemical formula: C21H21F3IN3O2 (Source: PubChem)
  • Chirality: 1 (Source: ChEMBL)
  • Chemical formula: C21H21F3IN3O2 (Source: ChEMBL)
  • Molecule type: Small molecule (Source: ChEMBL)
  • Passes the rule of three : N (Source: ChEMBL)
  • USAN STEM Defintion: tyrosine kinase inhibitors: tyrosine kinase inhibitors; MEK (MAPK kinase) inhibitors (Source: ChEMBL)
  • USAN STEM: -tinib (Source: ChEMBL)