(4S,5S)-N-(cyanomethyl)-N,1-dicyclopropyl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide

C31H28F4N6O3 — CID 176733835

About (4S,5S)-N-(cyanomethyl)-N,1-dicyclopropyl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide

(4S,5S)-N-(cyanomethyl)-N,1-dicyclopropyl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 176733835) has the molecular formula C31H28F4N6O3 and a molecular weight of 608.60 g/mol. Its IUPAC name is (4S,5S)-N-(cyanomethyl)-N,1-dicyclopropyl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-N-(cyanomethyl)-N,1-dicyclopropyl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
• PubChem CID: 176733835
• Molecular Formula: C31H28F4N6O3
• Molecular Weight: 608.60 g/mol
• Exact Mass: 608.22
• IUPAC Name: (4S,5S)-N-(cyanomethyl)-N,1-dicyclopropyl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C(=O)N(CC#N)C3CC3)nn(C3CC3)c21
• InChI: InChI=1S/C31H28F4N6O3/c1-2-39-28-24(26(38-41(28)22-12-13-22)30(44)40(15-14-36)21-10-11-21)23(17-6-8-20(32)9-7-17)25(29(39)43)37-27(42)18-4-3-5-19(16-18)31(33,34)35/h3-9,16,21-23,25H,2,10-13,15H2,1H3,(H,37,42)/t23-,25-/m0/s1
• InChIKey: JTZSKTVCQPZTCR-ZCYQVOJMSA-N
• XLogP: 4.80
• TPSA: 111.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.60
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N-(cyanomethyl)-N,1-dicyclopropyl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide?

The IUPAC name of (4S,5S)-N-(cyanomethyl)-N,1-dicyclopropyl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide (CID 176733835) is (4S,5S)-N-(cyanomethyl)-N,1-dicyclopropyl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide.

What is the SMILES notation for (4S,5S)-N-(cyanomethyl)-N,1-dicyclopropyl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide?

The canonical SMILES for (4S,5S)-N-(cyanomethyl)-N,1-dicyclopropyl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide is CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C(=O)N(CC#N)C3CC3)nn(C3CC3)c21.

What is the InChIKey of (4S,5S)-N-(cyanomethyl)-N,1-dicyclopropyl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide?

The InChIKey is JTZSKTVCQPZTCR-ZCYQVOJMSA-N. The full InChI is InChI=1S/C31H28F4N6O3/c1-2-39-28-24(26(38-41(28)22-12-13-22)30(44)40(15-14-36)21-10-11-21)23(17-6-8-20(32)9-7-17)25(29(39)43)37-27(42)18-4-3-5-19(16-18)31(33,34)35/h3-9,16,21-23,25H,2,10-13,15H2,1H3,(H,37,42)/t23-,25-/m0/s1.

What are the key properties of (4S,5S)-N-(cyanomethyl)-N,1-dicyclopropyl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide?

(4S,5S)-N-(cyanomethyl)-N,1-dicyclopropyl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 608.60 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N-(cyanomethyl)-N,1-dicyclopropyl-7-ethyl-4-(4-fluorophenyl)-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 176733835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).