(3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]butanamide

C32H31F2N7O4S — CID 140656219

About (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]butanamide

(3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]butanamide (PubChem CID 140656219) has the molecular formula C32H31F2N7O4S and a molecular weight of 647.71 g/mol. Its IUPAC name is (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]butanamide.

Molecular Properties

• Compound Name: (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]butanamide
• PubChem CID: 140656219
• Molecular Formula: C32H31F2N7O4S
• Molecular Weight: 647.71 g/mol
• Exact Mass: 647.21
• IUPAC Name: (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]butanamide
• SMILES: Cn1cnc(S(=O)(=O)Nc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4[C@H](CC(N)=O)Cc4cc(F)cc(F)c4)cccc23)c1
• InChI: InChI=1S/C32H31F2N7O4S/c1-32(2,43)11-10-23-8-9-24(29(37-23)20(15-27(35)42)12-19-13-21(33)16-22(34)14-19)25-6-5-7-26-30(25)41(4)38-31(26)39-46(44,45)28-17-40(3)18-36-28/h5-9,13-14,16-18,20,43H,12,15H2,1-4H3,(H2,35,42)(H,38,39)/t20-/m0/s1
• InChIKey: VEDTWXDLONZDGW-FQEVSTJZSA-N
• XLogP: 3.77
• TPSA: 158.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.71
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]butanamide?

The IUPAC name of (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]butanamide (CID 140656219) is (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]butanamide.

What is the SMILES notation for (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]butanamide?

The canonical SMILES for (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]butanamide is Cn1cnc(S(=O)(=O)Nc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4[C@H](CC(N)=O)Cc4cc(F)cc(F)c4)cccc23)c1.

What is the InChIKey of (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]butanamide?

The InChIKey is VEDTWXDLONZDGW-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H31F2N7O4S/c1-32(2,43)11-10-23-8-9-24(29(37-23)20(15-27(35)42)12-19-13-21(33)16-22(34)14-19)25-6-5-7-26-30(25)41(4)38-31(26)39-46(44,45)28-17-40(3)18-36-28/h5-9,13-14,16-18,20,43H,12,15H2,1-4H3,(H2,35,42)(H,38,39)/t20-/m0/s1.

What are the key properties of (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]butanamide?

(3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]butanamide has a molecular weight of 647.71 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]butanamide is sourced from PubChem (CID 140656219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).