5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide

  • Description:
  • Formula: C22H21F4N5O3
  • Molar mass: 479.4 g mol-1
  • InChI Key: FWZAWAUZXYCBKZ-NSHDSACASA-N
5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide

Identifiers (19)

  • Standard InChI: InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1 (Source: PubChem)
  • IUPAC Name: 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide (Source: PubChem)
  • PubChem CID: 129269915 (Source: PubChem)
  • SMILES String: C[C@@H](C(F)(F)F)N1C(=C(C(=N1)C2=CC=C(C=C2)CNC(=O)C3=C(C=CC(=C3)F)OC)C(=O)N)N (Source: PubChem)
  • Connectivity SMILES string: CC(C(F)(F)F)N1C(=C(C(=N1)C2=CC=C(C=C2)CNC(=O)C3=C(C=CC(=C3)F)OC)C(=O)N)N (Source: PubChem)
  • Standard InChIKey: FWZAWAUZXYCBKZ-NSHDSACASA-N (Source: PubChem)
  • CAS Registry Number: 2101700-15-4 (Source: PubChem)
  • ChEBI ID: CHEBI:229212 (Source: PubChem)
  • ChEMBL ID: CHEMBL4650485 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID301358726 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01EL05 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Pirtobrutinib (Source: ChEMBL)
  • Connectivity SMILES string: COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@@H](C)C(F)(F)F)c(N)c2C(N)=O)cc1 (Source: ChEMBL)
  • European Medicines Agency Name: Pirtobrutinib (Source: ChEMBL)
  • International Nonproprietary Name: Pirtobrutinib (Source: ChEMBL)
  • Preferred Name: PIRTOBRUTINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1 (Source: ChEMBL)
  • Standard InChIKey: FWZAWAUZXYCBKZ-NSHDSACASA-N (Source: ChEMBL)
  • US Adopted Name: Pirtobrutinib (Source: ChEMBL)

    • Sources: PubChem (10) ChEMBL (9)

    Data (41)

  • Mass parameters: 479.1580522 (Source: PubChem)
  • Surface parameters: 125 (Source: PubChem)
  • Thermodynamic parameters: 3.3 (Source: PubChem)
  • Molecule statistics: 3 (Source: PubChem)
  • Molecule statistics: 9 (Source: PubChem)
  • Surface parameters: 34 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Stuctural analysis: 719 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3.3 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 479.15805220 Da (Source: PubChem)
  • Molecule statistics: 34 (Source: PubChem)
  • Molecule statistics: 9 (Source: PubChem)
  • Molecule statistics: 3 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 719 (Source: PubChem)
  • Stuctural analysis: 343.9 (Source: PubChem)
  • Mass parameters: 479.4 g/mol (Source: PubChem)
  • Mass parameters: 479.15805220 Da (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Surface parameters: 125 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3 (Source: ChEMBL)
  • Thermodynamic parameters: 3.43 (Source: ChEMBL)
  • Molecule statistics: 34 (Source: ChEMBL)
  • Molecule statistics: 6 (Source: ChEMBL)
  • Molecule statistics: 3 (Source: ChEMBL)
  • Mass parameters: 479.43 g/mol (Source: ChEMBL)
  • Mass parameters: 479.43 g/mol (Source: ChEMBL)
  • Molecule statistics: -1.39 (Source: ChEMBL)
  • Molecule statistics: 125.26 (Source: ChEMBL)
  • Molecule statistics: 0.45 (Source: ChEMBL)
  • Molecule statistics: 7 (Source: ChEMBL)

    • Sources: PubChem (30) ChEMBL (11)

    Information (7)

  • Chemical formula: C22H21F4N5O3 (Source: PubChem)
  • Chirality: 1 (Source: ChEMBL)
  • Chemical formula: C22H21F4N5O3 (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 Bruton's (Btk) inhibitors (Source: ChEMBL)
  • USAN STEM: -tinib (Source: ChEMBL)

    • Sources: PubChem (1) ChEMBL (6)