(4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-(hydroxymethyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one

C29H24F4N4O3 — CID 167646900

About (4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-(hydroxymethyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one

(4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-(hydroxymethyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one (PubChem CID 167646900) has the molecular formula C29H24F4N4O3 and a molecular weight of 552.53 g/mol. Its IUPAC name is (4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-(hydroxymethyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-(hydroxymethyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 167646900
• Molecular Formula: C29H24F4N4O3
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.18
• IUPAC Name: (4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-(hydroxymethyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-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)nc2)c2c(CO)nn(-c3ccccc3)c21
• InChI: InChI=1S/C29H24F4N4O3/c1-2-36-27-26(22(16-38)35-37(27)20-9-4-3-5-10-20)25(18-11-12-24(30)34-15-18)21(28(36)40)14-23(39)17-7-6-8-19(13-17)29(31,32)33/h3-13,15,21,25,38H,2,14,16H2,1H3/t21-,25+/m0/s1
• InChIKey: XPCUCIMRTQSGAO-SQJMNOBHSA-N
• XLogP: 5.31
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-(hydroxymethyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one (CID 167646900) is (4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-(hydroxymethyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one.

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

The canonical SMILES for (4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-(hydroxymethyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-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)nc2)c2c(CO)nn(-c3ccccc3)c21.

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

The InChIKey is XPCUCIMRTQSGAO-SQJMNOBHSA-N. The full InChI is InChI=1S/C29H24F4N4O3/c1-2-36-27-26(22(16-38)35-37(27)20-9-4-3-5-10-20)25(18-11-12-24(30)34-15-18)21(28(36)40)14-23(39)17-7-6-8-19(13-17)29(31,32)33/h3-13,15,21,25,38H,2,14,16H2,1H3/t21-,25+/m0/s1.

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

(4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-(hydroxymethyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one has a molecular weight of 552.53 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-7-ethyl-4-(6-fluoro-3-pyridinyl)-3-(hydroxymethyl)-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 167646900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).