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

C28H25F3N4O2S — CID 155424280

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

N-[(4R,5S)-7-ethyl-3-methyl-4-(2-methylthiophen-3-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 155424280) has the molecular formula C28H25F3N4O2S and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[(4R,5S)-7-ethyl-3-methyl-4-(2-methylthiophen-3-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4R,5S)-7-ethyl-3-methyl-4-(2-methylthiophen-3-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 155424280
• Molecular Formula: C28H25F3N4O2S
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.17
• IUPAC Name: N-[(4R,5S)-7-ethyl-3-methyl-4-(2-methylthiophen-3-yl)-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](c2ccsc2C)c2c(C)nn(-c3ccccc3)c21
• InChI: InChI=1S/C28H25F3N4O2S/c1-4-34-26-22(16(2)33-35(26)20-11-6-5-7-12-20)23(21-13-14-38-17(21)3)24(27(34)37)32-25(36)18-9-8-10-19(15-18)28(29,30)31/h5-15,23-24H,4H2,1-3H3,(H,32,36)/t23-,24-/m0/s1
• InChIKey: JYOJBWHBWVNVLZ-ZEQRLZLVSA-N
• XLogP: 5.87
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(4R,5S)-7-ethyl-3-methyl-4-(2-methylthiophen-3-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 155424280) is N-[(4R,5S)-7-ethyl-3-methyl-4-(2-methylthiophen-3-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(4R,5S)-7-ethyl-3-methyl-4-(2-methylthiophen-3-yl)-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](c2ccsc2C)c2c(C)nn(-c3ccccc3)c21.

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

The InChIKey is JYOJBWHBWVNVLZ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H25F3N4O2S/c1-4-34-26-22(16(2)33-35(26)20-11-6-5-7-12-20)23(21-13-14-38-17(21)3)24(27(34)37)32-25(36)18-9-8-10-19(15-18)28(29,30)31/h5-15,23-24H,4H2,1-3H3,(H,32,36)/t23-,24-/m0/s1.

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

N-[(4R,5S)-7-ethyl-3-methyl-4-(2-methylthiophen-3-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 538.60 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,5S)-7-ethyl-3-methyl-4-(2-methylthiophen-3-yl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155424280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).