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

C27H23F3N4O2S — CID 155424272

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

N-[(4R,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4-thiophen-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 155424272) has the molecular formula C27H23F3N4O2S and a molecular weight of 524.57 g/mol. Its IUPAC name is N-[(4R,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4-thiophen-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4R,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4-thiophen-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 155424272
• Molecular Formula: C27H23F3N4O2S
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.15
• IUPAC Name: N-[(4R,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4-thiophen-3-yl-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](c2ccsc2)c2c(C)nn(-c3ccccc3)c21
• InChI: InChI=1S/C27H23F3N4O2S/c1-3-33-25-21(16(2)32-34(25)20-10-5-4-6-11-20)22(18-12-13-37-15-18)23(26(33)36)31-24(35)17-8-7-9-19(14-17)27(28,29)30/h4-15,22-23H,3H2,1-2H3,(H,31,35)/t22-,23-/m0/s1
• InChIKey: FWFPNYRKDRIEBY-GOTSBHOMSA-N
• XLogP: 5.56
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	5.56
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-6-oxo-1-phenyl-4-thiophen-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(4R,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4-thiophen-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 155424272) is N-[(4R,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4-thiophen-3-yl-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-6-oxo-1-phenyl-4-thiophen-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(4R,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4-thiophen-3-yl-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](c2ccsc2)c2c(C)nn(-c3ccccc3)c21.

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

The InChIKey is FWFPNYRKDRIEBY-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H23F3N4O2S/c1-3-33-25-21(16(2)32-34(25)20-10-5-4-6-11-20)22(18-12-13-37-15-18)23(26(33)36)31-24(35)17-8-7-9-19(14-17)27(28,29)30/h4-15,22-23H,3H2,1-2H3,(H,31,35)/t22-,23-/m0/s1.

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

N-[(4R,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4-thiophen-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 524.57 g/mol, XLogP of 5.56, 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-6-oxo-1-phenyl-4-thiophen-3-yl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155424272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).