(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-(piperidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one

C35H34F4N4O2 — CID 167677560

About (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-(piperidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one

(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-(piperidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one (PubChem CID 167677560) has the molecular formula C35H34F4N4O2 and a molecular weight of 618.68 g/mol. Its IUPAC name is (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-(piperidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-(piperidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 167677560
• Molecular Formula: C35H34F4N4O2
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.26
• IUPAC Name: (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-(piperidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
• SMILES: CCN1C(=O)[C@@H](CC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CN3CCCCC3)nn(-c3ccccc3)c21
• InChI: InChI=1S/C35H34F4N4O2/c1-2-42-33-32(29(22-41-18-7-4-8-19-41)40-43(33)27-12-5-3-6-13-27)31(23-14-16-26(36)17-15-23)28(34(42)45)21-30(44)24-10-9-11-25(20-24)35(37,38)39/h3,5-6,9-17,20,28,31H,2,4,7-8,18-19,21-22H2,1H3/t28-,31+/m0/s1
• InChIKey: ZLVDSBQJJJTGQF-QCENPCRXSA-N
• XLogP: 7.40
• TPSA: 58.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-(piperidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-(piperidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one (CID 167677560) is (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-(piperidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one.

What is the SMILES notation for (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-(piperidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-(piperidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one is CCN1C(=O)[C@@H](CC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CN3CCCCC3)nn(-c3ccccc3)c21.

What is the InChIKey of (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-(piperidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?

The InChIKey is ZLVDSBQJJJTGQF-QCENPCRXSA-N. The full InChI is InChI=1S/C35H34F4N4O2/c1-2-42-33-32(29(22-41-18-7-4-8-19-41)40-43(33)27-12-5-3-6-13-27)31(23-14-16-26(36)17-15-23)28(34(42)45)21-30(44)24-10-9-11-25(20-24)35(37,38)39/h3,5-6,9-17,20,28,31H,2,4,7-8,18-19,21-22H2,1H3/t28-,31+/m0/s1.

What are the key properties of (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-(piperidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?

(4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-(piperidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one has a molecular weight of 618.68 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-7-ethyl-4-(4-fluorophenyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-3-(piperidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 167677560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).