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

C29H24F4N4O3 — CID 155424241

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

N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 155424241) has the molecular formula C29H24F4N4O3 and a molecular weight of 552.53 g/mol. Its IUPAC name is N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 155424241
• Molecular Formula: C29H24F4N4O3
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.18
• IUPAC Name: N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CCO
• InChI: InChI=1S/C29H24F4N4O3/c1-17-23-24(18-10-12-21(30)13-11-18)25(34-26(39)19-6-5-7-20(16-19)29(31,32)33)28(40)36(14-15-38)27(23)37(35-17)22-8-3-2-4-9-22/h2-13,16,24-25,38H,14-15H2,1H3,(H,34,39)/t24-,25-/m0/s1
• InChIKey: NHEFTVQSUWSLLV-DQEYMECFSA-N
• XLogP: 4.61
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 155424241) is N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CCO.

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

The InChIKey is NHEFTVQSUWSLLV-DQEYMECFSA-N. The full InChI is InChI=1S/C29H24F4N4O3/c1-17-23-24(18-10-12-21(30)13-11-18)25(34-26(39)19-6-5-7-20(16-19)29(31,32)33)28(40)36(14-15-38)27(23)37(35-17)22-8-3-2-4-9-22/h2-13,16,24-25,38H,14-15H2,1H3,(H,34,39)/t24-,25-/m0/s1.

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

N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 552.53 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155424241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).