N-[(4S,5S)-3-[(2S)-2-cyano-4-methylidenepyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C34H32F4N6O4 — CID 177013262

About N-[(4S,5S)-3-[(2S)-2-cyano-4-methylidenepyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[(4S,5S)-3-[(2S)-2-cyano-4-methylidenepyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 177013262) has the molecular formula C34H32F4N6O4 and a molecular weight of 664.66 g/mol. Its IUPAC name is N-[(4S,5S)-3-[(2S)-2-cyano-4-methylidenepyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-3-[(2S)-2-cyano-4-methylidenepyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 177013262
• Molecular Formula: C34H32F4N6O4
• Molecular Weight: 664.66 g/mol
• Exact Mass: 664.24
• IUPAC Name: N-[(4S,5S)-3-[(2S)-2-cyano-4-methylidenepyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: C=C1C[C@@H](C#N)N(C(=O)c2nn(C3CCOCC3)c3c2[C@H](c2ccc(F)cc2)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C(=O)N3CC)C1
• InChI: InChI=1S/C34H32F4N6O4/c1-3-42-31-27(29(41-44(31)24-11-13-48-14-12-24)33(47)43-18-19(2)15-25(43)17-39)26(20-7-9-23(35)10-8-20)28(32(42)46)40-30(45)21-5-4-6-22(16-21)34(36,37)38/h4-10,16,24-26,28H,2-3,11-15,18H2,1H3,(H,40,45)/t25-,26-,28-/m0/s1
• InChIKey: QIBOTYXJUSMLNM-NSVAZKTRSA-N
• XLogP: 4.98
• TPSA: 120.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.66
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-3-[(2S)-2-cyano-4-methylidenepyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(4S,5S)-3-[(2S)-2-cyano-4-methylidenepyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 177013262) is N-[(4S,5S)-3-[(2S)-2-cyano-4-methylidenepyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(4S,5S)-3-[(2S)-2-cyano-4-methylidenepyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(4S,5S)-3-[(2S)-2-cyano-4-methylidenepyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is C=C1C[C@@H](C#N)N(C(=O)c2nn(C3CCOCC3)c3c2[C@H](c2ccc(F)cc2)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C(=O)N3CC)C1.

What is the InChIKey of N-[(4S,5S)-3-[(2S)-2-cyano-4-methylidenepyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is QIBOTYXJUSMLNM-NSVAZKTRSA-N. The full InChI is InChI=1S/C34H32F4N6O4/c1-3-42-31-27(29(41-44(31)24-11-13-48-14-12-24)33(47)43-18-19(2)15-25(43)17-39)26(20-7-9-23(35)10-8-20)28(32(42)46)40-30(45)21-5-4-6-22(16-21)34(36,37)38/h4-10,16,24-26,28H,2-3,11-15,18H2,1H3,(H,40,45)/t25-,26-,28-/m0/s1.

What are the key properties of N-[(4S,5S)-3-[(2S)-2-cyano-4-methylidenepyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

N-[(4S,5S)-3-[(2S)-2-cyano-4-methylidenepyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 664.66 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-3-[(2S)-2-cyano-4-methylidenepyrrolidine-1-carbonyl]-7-ethyl-4-(4-fluorophenyl)-1-(oxan-4-yl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177013262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).