(4S,5S)-N-[(1R)-1-cyano-3-hydroxypropyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide

C34H30F4N6O4 — CID 176733780

About (4S,5S)-N-[(1R)-1-cyano-3-hydroxypropyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide

(4S,5S)-N-[(1R)-1-cyano-3-hydroxypropyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 176733780) has the molecular formula C34H30F4N6O4 and a molecular weight of 662.64 g/mol. Its IUPAC name is (4S,5S)-N-[(1R)-1-cyano-3-hydroxypropyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-N-[(1R)-1-cyano-3-hydroxypropyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide
• PubChem CID: 176733780
• Molecular Formula: C34H30F4N6O4
• Molecular Weight: 662.64 g/mol
• Exact Mass: 662.23
• IUPAC Name: (4S,5S)-N-[(1R)-1-cyano-3-hydroxypropyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-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(C)[C@@H](C#N)CCO)nn(-c3ccccc3)c21
• InChI: InChI=1S/C34H30F4N6O4/c1-3-43-31-27(29(32(47)42(2)25(19-39)16-17-45)41-44(31)24-10-5-4-6-11-24)26(20-12-14-23(35)15-13-20)28(33(43)48)40-30(46)21-8-7-9-22(18-21)34(36,37)38/h4-15,18,25-26,28,45H,3,16-17H2,1-2H3,(H,40,46)/t25-,26+,28+/m1/s1
• InChIKey: KWBPHWRPGVMHLF-PBWSGDRGSA-N
• XLogP: 4.67
• TPSA: 131.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-N-[(1R)-1-cyano-3-hydroxypropyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide (CID 176733780) is (4S,5S)-N-[(1R)-1-cyano-3-hydroxypropyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide.

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

The canonical SMILES for (4S,5S)-N-[(1R)-1-cyano-3-hydroxypropyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-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(C)[C@@H](C#N)CCO)nn(-c3ccccc3)c21.

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

The InChIKey is KWBPHWRPGVMHLF-PBWSGDRGSA-N. The full InChI is InChI=1S/C34H30F4N6O4/c1-3-43-31-27(29(32(47)42(2)25(19-39)16-17-45)41-44(31)24-10-5-4-6-11-24)26(20-12-14-23(35)15-13-20)28(33(43)48)40-30(46)21-8-7-9-22(18-21)34(36,37)38/h4-15,18,25-26,28,45H,3,16-17H2,1-2H3,(H,40,46)/t25-,26+,28+/m1/s1.

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

(4S,5S)-N-[(1R)-1-cyano-3-hydroxypropyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 662.64 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N-[(1R)-1-cyano-3-hydroxypropyl]-7-ethyl-4-(4-fluorophenyl)-N-methyl-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 176733780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).