[(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononyl] 4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]benzoate

C58H62F3N7O9S2 — CID 176509461

About [(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononyl] 4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]benzoate

[(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononyl] 4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]benzoate (PubChem CID 176509461) has the molecular formula C58H62F3N7O9S2 and a molecular weight of 1122.30 g/mol. Its IUPAC name is [(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononyl] 4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]benzoate.

Molecular Properties

• Compound Name: [(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononyl] 4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]benzoate
• PubChem CID: 176509461
• Molecular Formula: C58H62F3N7O9S2
• Molecular Weight: 1122.30 g/mol
• Exact Mass: 1121.40
• IUPAC Name: [(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononyl] 4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]benzoate
• SMILES: Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCOC(=O)c2ccc(-c3cnc(N)c4c(-c5ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c6ccc(F)cc6)c5)nn(C)c34)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C58H62F3N7O9S2/c1-33-53(78-32-64-33)38-13-10-35(11-14-38)12-25-48(71)47-29-43(70)31-68(47)55(72)45(58(3,4)5)28-42(69)9-7-8-26-76-56(73)39-17-15-37(16-18-39)44-30-63-54(62)50-51(65-67(6)52(44)50)40-21-24-46(66-79(74,75)57(60)61)49(27-40)77-34(2)36-19-22-41(59)23-20-36/h10-11,13-24,27,30,32,34,43,45,47,57,66,70H,7-9,12,25-26,28-29,31H2,1-6H3,(H2,62,63)/t34-,43+,45+,47-/m0/s1
• InChIKey: FNHDOOYHJGHOOM-RENRAFMFSA-N
• XLogP: 10.67
• TPSA: 226.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.30
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononyl] 4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]benzoate?

The IUPAC name of [(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononyl] 4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]benzoate (CID 176509461) is [(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononyl] 4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]benzoate.

What is the SMILES notation for [(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononyl] 4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]benzoate?

The canonical SMILES for [(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononyl] 4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]benzoate is Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCCOC(=O)c2ccc(-c3cnc(N)c4c(-c5ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c6ccc(F)cc6)c5)nn(C)c34)cc2)C(C)(C)C)cc1.

What is the InChIKey of [(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononyl] 4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]benzoate?

The InChIKey is FNHDOOYHJGHOOM-RENRAFMFSA-N. The full InChI is InChI=1S/C58H62F3N7O9S2/c1-33-53(78-32-64-33)38-13-10-35(11-14-38)12-25-48(71)47-29-43(70)31-68(47)55(72)45(58(3,4)5)28-42(69)9-7-8-26-76-56(73)39-17-15-37(16-18-39)44-30-63-54(62)50-51(65-67(6)52(44)50)40-21-24-46(66-79(74,75)57(60)61)49(27-40)77-34(2)36-19-22-41(59)23-20-36/h10-11,13-24,27,30,32,34,43,45,47,57,66,70H,7-9,12,25-26,28-29,31H2,1-6H3,(H2,62,63)/t34-,43+,45+,47-/m0/s1.

What are the key properties of [(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononyl] 4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]benzoate?

[(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononyl] 4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]benzoate has a molecular weight of 1122.30 g/mol, XLogP of 10.67, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononyl] 4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]benzoate is sourced from PubChem (CID 176509461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).