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

C30H25F4N3O2 — CID 167548473

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

(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one (PubChem CID 167548473) has the molecular formula C30H25F4N3O2 and a molecular weight of 535.54 g/mol. Its IUPAC name is (4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-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-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 167548473
• Molecular Formula: C30H25F4N3O2
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.19
• IUPAC Name: (4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-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)cc2)c2c(C)nn(-c3ccccc3)c21
• InChI: InChI=1S/C30H25F4N3O2/c1-3-36-28-26(18(2)35-37(28)23-10-5-4-6-11-23)27(19-12-14-22(31)15-13-19)24(29(36)39)17-25(38)20-8-7-9-21(16-20)30(32,33)34/h4-16,24,27H,3,17H2,1-2H3/t24-,27+/m0/s1
• InChIKey: UDFDNQUAQYPRNA-RPLLCQBOSA-N
• XLogP: 6.73
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-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-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one (CID 167548473) is (4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-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-(4-fluorophenyl)-3-methyl-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-(4-fluorophenyl)-3-methyl-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)cc2)c2c(C)nn(-c3ccccc3)c21.

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

The InChIKey is UDFDNQUAQYPRNA-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H25F4N3O2/c1-3-36-28-26(18(2)35-37(28)23-10-5-4-6-11-23)27(19-12-14-22(31)15-13-19)24(29(36)39)17-25(38)20-8-7-9-21(16-20)30(32,33)34/h4-16,24,27H,3,17H2,1-2H3/t24-,27+/m0/s1.

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

(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one has a molecular weight of 535.54 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 167548473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).