N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

  • Description:
  • Formula: C20H18ClF2N5O3
  • Molar mass: 449.8 g mol-1
  • InChI Key: VOVZXURTCKPRDQ-CQSZACIVSA-N
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

Identifiers (17)

  • PubChem CID: 72165228 (Source: PubChem)
  • Connectivity SMILES string: C1CN(CC1O)C2=C(C=C(C=N2)C(=O)NC3=CC=C(C=C3)OC(F)(F)Cl)C4=CC=NN4 (Source: PubChem)
  • SMILES String: C1CN(C[C@@H]1O)C2=C(C=C(C=N2)C(=O)NC3=CC=C(C=C3)OC(F)(F)Cl)C4=CC=NN4 (Source: PubChem)
  • IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (Source: PubChem)
  • Standard InChI: InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1 (Source: PubChem)
  • Standard InChIKey: VOVZXURTCKPRDQ-CQSZACIVSA-N (Source: PubChem)
  • CAS Registry Number: 1492952-76-7 (Source: PubChem)
  • ChEMBL ID: CHEMBL4208229 (Source: PubChem)
  • Wikidata ID: Q27074535 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EA06 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Asciminib (Source: ChEMBL)
  • Connectivity SMILES string: O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1 (Source: ChEMBL)
  • International Nonproprietary Name: Asciminib (Source: ChEMBL)
  • Preferred Name: ASCIMINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1 (Source: ChEMBL)
  • Standard InChIKey: VOVZXURTCKPRDQ-CQSZACIVSA-N (Source: ChEMBL)
  • US Adopted Name: Asciminib (Source: ChEMBL)

    • Sources: PubChem (9) ChEMBL (8)

    Data (31)

  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 449.1066235 Da (Source: PubChem)
  • Molecule statistics: 31 (Source: PubChem)
  • Molecule statistics: 8 (Source: PubChem)
  • Molecule statistics: 3 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 626 (Source: PubChem)
  • Stuctural analysis: 320.6 (Source: PubChem)
  • Mass parameters: 449.8 g/mol (Source: PubChem)
  • Mass parameters: 449.1066235 Da (Source: PubChem)
  • Molecule statistics: 6 (Source: PubChem)
  • Surface parameters: 103 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3 (Source: ChEMBL)
  • Thermodynamic parameters: 3.46 (Source: ChEMBL)
  • Molecule statistics: 31 (Source: ChEMBL)
  • Molecule statistics: 6 (Source: ChEMBL)
  • Molecule statistics: 3 (Source: ChEMBL)
  • Mass parameters: 449.85 g/mol (Source: ChEMBL)
  • Mass parameters: 449.85 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.65 (Source: ChEMBL)
  • Molecule statistics: 103.37 (Source: ChEMBL)
  • Molecule statistics: 0.50 (Source: ChEMBL)
  • Molecule statistics: 6 (Source: ChEMBL)

    • Sources: PubChem (20) ChEMBL (11)

    Information (7)

  • Chemical formula: C20H18ClF2N5O3 (Source: PubChem)
  • Chirality: 1 (Source: ChEMBL)
  • Chemical formula: C20H18ClF2N5O3 (Source: ChEMBL)
  • Molecule type: Small molecule (Source: ChEMBL)
  • Passes the rule of three : N (Source: ChEMBL)
  • USAN STEM Defintion: kinase inhibitor, binds to myristoyl binding site (Source: ChEMBL)
  • USAN STEM: -minib (Source: ChEMBL)

    • Sources: PubChem (1) ChEMBL (6)