N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(2-methylphenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C30H26F4N4O2 — CID 155424587

About N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(2-methylphenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(2-methylphenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 155424587) has the molecular formula C30H26F4N4O2 and a molecular weight of 550.56 g/mol. Its IUPAC name is N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(2-methylphenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(2-methylphenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 155424587
• Molecular Formula: C30H26F4N4O2
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.20
• IUPAC Name: N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(2-methylphenyl)-6-oxo-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)nn(-c3ccccc3C)c21
• InChI: InChI=1S/C30H26F4N4O2/c1-4-37-28-24(18(3)36-38(28)23-11-6-5-8-17(23)2)25(19-12-14-22(31)15-13-19)26(29(37)40)35-27(39)20-9-7-10-21(16-20)30(32,33)34/h5-16,25-26H,4H2,1-3H3,(H,35,39)/t25-,26-/m0/s1
• InChIKey: ZQRSONYFLIBASQ-UIOOFZCWSA-N
• XLogP: 5.94
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(2-methylphenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(2-methylphenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 155424587) is N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(2-methylphenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(2-methylphenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(2-methylphenyl)-6-oxo-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)nn(-c3ccccc3C)c21.

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

The InChIKey is ZQRSONYFLIBASQ-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H26F4N4O2/c1-4-37-28-24(18(3)36-38(28)23-11-6-5-8-17(23)2)25(19-12-14-22(31)15-13-19)26(29(37)40)35-27(39)20-9-7-10-21(16-20)30(32,33)34/h5-16,25-26H,4H2,1-3H3,(H,35,39)/t25-,26-/m0/s1.

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

N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(2-methylphenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 550.56 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-1-(2-methylphenyl)-6-oxo-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155424587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).