N-[3-(2-cyanopyrrolidine-1-carbonyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]piperidine-1-carboxamide

C32H34FN7O3 — CID 177013366

About N-[3-(2-cyanopyrrolidine-1-carbonyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]piperidine-1-carboxamide

N-[3-(2-cyanopyrrolidine-1-carbonyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]piperidine-1-carboxamide (PubChem CID 177013366) has the molecular formula C32H34FN7O3 and a molecular weight of 583.67 g/mol. Its IUPAC name is N-[3-(2-cyanopyrrolidine-1-carbonyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-cyanopyrrolidine-1-carbonyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]piperidine-1-carboxamide
• PubChem CID: 177013366
• Molecular Formula: C32H34FN7O3
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.27
• IUPAC Name: N-[3-(2-cyanopyrrolidine-1-carbonyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]piperidine-1-carboxamide
• SMILES: CCN1C(=O)C(NC(=O)N2CCCCC2)C(c2ccc(F)cc2)c2c(C(=O)N3CCCC3C#N)nn(-c3ccccc3)c21
• InChI: InChI=1S/C32H34FN7O3/c1-2-38-29-26(28(31(42)39-19-9-12-24(39)20-34)36-40(29)23-10-5-3-6-11-23)25(21-13-15-22(33)16-14-21)27(30(38)41)35-32(43)37-17-7-4-8-18-37/h3,5-6,10-11,13-16,24-25,27H,2,4,7-9,12,17-19H2,1H3,(H,35,43)
• InChIKey: WTWKOMVQYKHCRY-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 114.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyanopyrrolidine-1-carbonyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]piperidine-1-carboxamide?

The IUPAC name of N-[3-(2-cyanopyrrolidine-1-carbonyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]piperidine-1-carboxamide (CID 177013366) is N-[3-(2-cyanopyrrolidine-1-carbonyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-[3-(2-cyanopyrrolidine-1-carbonyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]piperidine-1-carboxamide?

The canonical SMILES for N-[3-(2-cyanopyrrolidine-1-carbonyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]piperidine-1-carboxamide is CCN1C(=O)C(NC(=O)N2CCCCC2)C(c2ccc(F)cc2)c2c(C(=O)N3CCCC3C#N)nn(-c3ccccc3)c21.

What is the InChIKey of N-[3-(2-cyanopyrrolidine-1-carbonyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]piperidine-1-carboxamide?

The InChIKey is WTWKOMVQYKHCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O3/c1-2-38-29-26(28(31(42)39-19-9-12-24(39)20-34)36-40(29)23-10-5-3-6-11-23)25(21-13-15-22(33)16-14-21)27(30(38)41)35-32(43)37-17-7-4-8-18-37/h3,5-6,10-11,13-16,24-25,27H,2,4,7-9,12,17-19H2,1H3,(H,35,43).

What are the key properties of N-[3-(2-cyanopyrrolidine-1-carbonyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]piperidine-1-carboxamide?

N-[3-(2-cyanopyrrolidine-1-carbonyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]piperidine-1-carboxamide has a molecular weight of 583.67 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-cyanopyrrolidine-1-carbonyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]piperidine-1-carboxamide is sourced from PubChem (CID 177013366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).