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

C29H24BrF3N4O2 — CID 155424282

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

N-[(4S,5S)-4-(4-bromophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 155424282) has the molecular formula C29H24BrF3N4O2 and a molecular weight of 597.44 g/mol. Its IUPAC name is N-[(4S,5S)-4-(4-bromophenyl)-7-ethyl-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-bromophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 155424282
• Molecular Formula: C29H24BrF3N4O2
• Molecular Weight: 597.44 g/mol
• Exact Mass: 596.10
• IUPAC Name: N-[(4S,5S)-4-(4-bromophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-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(Br)cc2)c2c(C)nn(-c3ccccc3)c21
• InChI: InChI=1S/C29H24BrF3N4O2/c1-3-36-27-23(17(2)35-37(27)22-10-5-4-6-11-22)24(18-12-14-21(30)15-13-18)25(28(36)39)34-26(38)19-8-7-9-20(16-19)29(31,32)33/h4-16,24-25H,3H2,1-2H3,(H,34,38)/t24-,25-/m0/s1
• InChIKey: OVRJOLQSBTXXFP-DQEYMECFSA-N
• XLogP: 6.26
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.44
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-4-(4-bromophenyl)-7-ethyl-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-bromophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 155424282) is N-[(4S,5S)-4-(4-bromophenyl)-7-ethyl-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-bromophenyl)-7-ethyl-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-bromophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-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(Br)cc2)c2c(C)nn(-c3ccccc3)c21.

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

The InChIKey is OVRJOLQSBTXXFP-DQEYMECFSA-N. The full InChI is InChI=1S/C29H24BrF3N4O2/c1-3-36-27-23(17(2)35-37(27)22-10-5-4-6-11-22)24(18-12-14-21(30)15-13-18)25(28(36)39)34-26(38)19-8-7-9-20(16-19)29(31,32)33/h4-16,24-25H,3H2,1-2H3,(H,34,38)/t24-,25-/m0/s1.

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

N-[(4S,5S)-4-(4-bromophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 597.44 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-4-(4-bromophenyl)-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155424282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).