methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

  • Description:
  • Formula: C22H27ClFN7O4S
  • Molar mass: 540.0 g mol-1
  • InChI Key: CMJCXYNUCSMDBY-ZDUSSCGKSA-N
methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

Identifiers (22)

  • Standard InChI: InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1 (Source: PubChem)
  • IUPAC Name: methyl N-[(2S)-1-[[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (Source: PubChem)
  • PubChem CID: 50922675 (Source: PubChem)
  • SMILES String: C[C@@H](CNC1=NC=CC(=N1)C2=CN(N=C2C3=C(C(=CC(=C3)Cl)NS(=O)(=O)C)F)C(C)C)NC(=O)OC (Source: PubChem)
  • Connectivity SMILES string: CC(C)N1C=C(C(=N1)C2=C(C(=CC(=C2)Cl)NS(=O)(=O)C)F)C3=NC(=NC=C3)NCC(C)NC(=O)OC (Source: PubChem)
  • Standard InChIKey: CMJCXYNUCSMDBY-ZDUSSCGKSA-N (Source: PubChem)
  • CAS Registry Number: 1269440-17-6 (Source: PubChem)
  • ChEMBL ID: CHEMBL3301612 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID7077838 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID00155347 (Source: PubChem)
  • Wikidata ID: Q15409405 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EC03 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Encorafenib (Source: ChEMBL)
  • British National Formulary: Encorafenib (Source: ChEMBL)
  • Connectivity SMILES string: COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1 (Source: ChEMBL)
  • European Medicines Agency Name: Encorafenib (Source: ChEMBL)
  • International Nonproprietary Name: Encorafenib (Source: ChEMBL)
  • Merck Index Name: Encorafenib (Source: ChEMBL)
  • Preferred Name: ENCORAFENIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1 (Source: ChEMBL)
  • Standard InChIKey: CMJCXYNUCSMDBY-ZDUSSCGKSA-N (Source: ChEMBL)
  • US Adopted Name: Encorafenib (Source: ChEMBL)
  • Data (41)

  • Mass parameters: 539.1517794 (Source: PubChem)
  • Surface parameters: 149 (Source: PubChem)
  • Thermodynamic parameters: 2.7 (Source: PubChem)
  • Molecule statistics: 3 (Source: PubChem)
  • Molecule statistics: 10 (Source: PubChem)
  • Surface parameters: 36 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Stuctural analysis: 836 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 2.7 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 539.1517794 Da (Source: PubChem)
  • Molecule statistics: 36 (Source: PubChem)
  • Molecule statistics: 10 (Source: PubChem)
  • Molecule statistics: 3 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 836 (Source: PubChem)
  • Stuctural analysis: 392.7 (Source: PubChem)
  • Mass parameters: 540.0 g/mol (Source: PubChem)
  • Mass parameters: 539.1517794 Da (Source: PubChem)
  • Molecule statistics: 10 (Source: PubChem)
  • Surface parameters: 149 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3 (Source: ChEMBL)
  • Thermodynamic parameters: 3.91 (Source: ChEMBL)
  • Molecule statistics: 36 (Source: ChEMBL)
  • Molecule statistics: 9 (Source: ChEMBL)
  • Molecule statistics: 3 (Source: ChEMBL)
  • Mass parameters: 540.02 g/mol (Source: ChEMBL)
  • Mass parameters: 540.02 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.50 (Source: ChEMBL)
  • Molecule statistics: 140.13 (Source: ChEMBL)
  • Molecule statistics: 0.37 (Source: ChEMBL)
  • Molecule statistics: 9 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)
  • Information (7)

  • Chemical formula: C22H27ClFN7O4S (Source: PubChem)
  • Chirality: 1 (Source: ChEMBL)
  • Chemical formula: C22H27ClFN7O4S (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)