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

C29H24F4N4O3 — CID 155424245

About N-[(4S,5S)-4-(4-fluorophenyl)-7-(methoxymethyl)-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-(methoxymethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 155424245) 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-(methoxymethyl)-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-(methoxymethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 155424245
• Molecular Formula: C29H24F4N4O3
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.18
• IUPAC Name: N-[(4S,5S)-4-(4-fluorophenyl)-7-(methoxymethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: COCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21
• InChI: InChI=1S/C29H24F4N4O3/c1-17-23-24(18-11-13-21(30)14-12-18)25(34-26(38)19-7-6-8-20(15-19)29(31,32)33)28(39)36(16-40-2)27(23)37(35-17)22-9-4-3-5-10-22/h3-15,24-25H,16H2,1-2H3,(H,34,38)/t24-,25-/m0/s1
• InChIKey: UOEMPJOUDCBMEU-DQEYMECFSA-N
• XLogP: 5.22
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-4-(4-fluorophenyl)-7-(methoxymethyl)-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-(methoxymethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 155424245) is N-[(4S,5S)-4-(4-fluorophenyl)-7-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is COCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21.

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

The InChIKey is UOEMPJOUDCBMEU-DQEYMECFSA-N. The full InChI is InChI=1S/C29H24F4N4O3/c1-17-23-24(18-11-13-21(30)14-12-18)25(34-26(38)19-7-6-8-20(15-19)29(31,32)33)28(39)36(16-40-2)27(23)37(35-17)22-9-4-3-5-10-22/h3-15,24-25H,16H2,1-2H3,(H,34,38)/t24-,25-/m0/s1.

What are the key properties of N-[(4S,5S)-4-(4-fluorophenyl)-7-(methoxymethyl)-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-(methoxymethyl)-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 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-4-(4-fluorophenyl)-7-(methoxymethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155424245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).