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

C31H26F4N4O2 — CID 155424315

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

N-[(4S,5S)-7-cyclobutyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 155424315) has the molecular formula C31H26F4N4O2 and a molecular weight of 562.57 g/mol. Its IUPAC name is N-[(4S,5S)-7-cyclobutyl-4-(4-fluorophenyl)-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)-7-cyclobutyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 155424315
• Molecular Formula: C31H26F4N4O2
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.20
• IUPAC Name: N-[(4S,5S)-7-cyclobutyl-4-(4-fluorophenyl)-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)N2C1CCC1
• InChI: InChI=1S/C31H26F4N4O2/c1-18-25-26(19-13-15-22(32)16-14-19)27(36-28(40)20-7-5-8-21(17-20)31(33,34)35)30(41)38(23-11-6-12-23)29(25)39(37-18)24-9-3-2-4-10-24/h2-5,7-10,13-17,23,26-27H,6,11-12H2,1H3,(H,36,40)/t26-,27-/m0/s1
• InChIKey: BLRRJTNRSYASMS-SVBPBHIXSA-N
• XLogP: 6.17
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-7-cyclobutyl-4-(4-fluorophenyl)-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)-7-cyclobutyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 155424315) is N-[(4S,5S)-7-cyclobutyl-4-(4-fluorophenyl)-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)-7-cyclobutyl-4-(4-fluorophenyl)-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)-7-cyclobutyl-4-(4-fluorophenyl)-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)N2C1CCC1.

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

The InChIKey is BLRRJTNRSYASMS-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H26F4N4O2/c1-18-25-26(19-13-15-22(32)16-14-19)27(36-28(40)20-7-5-8-21(17-20)31(33,34)35)30(41)38(23-11-6-12-23)29(25)39(37-18)24-9-3-2-4-10-24/h2-5,7-10,13-17,23,26-27H,6,11-12H2,1H3,(H,36,40)/t26-,27-/m0/s1.

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

N-[(4S,5S)-7-cyclobutyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 562.57 g/mol, XLogP of 6.17, 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-cyclobutyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155424315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).