N-[(4S,5S)-3-[(1S)-1-(cyanoamino)ethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C31H26F4N6O2 — CID 176733985

About N-[(4S,5S)-3-[(1S)-1-(cyanoamino)ethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[(4S,5S)-3-[(1S)-1-(cyanoamino)ethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 176733985) has the molecular formula C31H26F4N6O2 and a molecular weight of 590.58 g/mol. Its IUPAC name is N-[(4S,5S)-3-[(1S)-1-(cyanoamino)ethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-3-[(1S)-1-(cyanoamino)ethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 176733985
• Molecular Formula: C31H26F4N6O2
• Molecular Weight: 590.58 g/mol
• Exact Mass: 590.21
• IUPAC Name: N-[(4S,5S)-3-[(1S)-1-(cyanoamino)ethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c([C@H](C)NC#N)nn(-c3ccccc3)c21
• InChI: InChI=1S/C31H26F4N6O2/c1-3-40-29-25(26(18(2)37-17-36)39-41(29)23-10-5-4-6-11-23)24(19-12-14-22(32)15-13-19)27(30(40)43)38-28(42)20-8-7-9-21(16-20)31(33,34)35/h4-16,18,24,27,37H,3H2,1-2H3,(H,38,42)/t18-,24-,27-/m0/s1
• InChIKey: YQFLIGVZAKRBBT-HNEHEIDXSA-N
• XLogP: 5.46
• TPSA: 103.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.58
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(4S,5S)-3-[(1S)-1-(cyanoamino)ethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 176733985) is N-[(4S,5S)-3-[(1S)-1-(cyanoamino)ethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(4S,5S)-3-[(1S)-1-(cyanoamino)ethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c([C@H](C)NC#N)nn(-c3ccccc3)c21.

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

The InChIKey is YQFLIGVZAKRBBT-HNEHEIDXSA-N. The full InChI is InChI=1S/C31H26F4N6O2/c1-3-40-29-25(26(18(2)37-17-36)39-41(29)23-10-5-4-6-11-23)24(19-12-14-22(32)15-13-19)27(30(40)43)38-28(42)20-8-7-9-21(16-20)31(33,34)35/h4-16,18,24,27,37H,3H2,1-2H3,(H,38,42)/t18-,24-,27-/m0/s1.

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

N-[(4S,5S)-3-[(1S)-1-(cyanoamino)ethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 590.58 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-3-[(1S)-1-(cyanoamino)ethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 176733985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).