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

C26H22F3N5O2S — CID 155424429

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

N-[(4S,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(1,3-thiazol-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 155424429) has the molecular formula C26H22F3N5O2S and a molecular weight of 525.56 g/mol. Its IUPAC name is N-[(4S,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(1,3-thiazol-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(1,3-thiazol-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 155424429
• Molecular Formula: C26H22F3N5O2S
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.14
• IUPAC Name: N-[(4S,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(1,3-thiazol-4-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](c2cscn2)c2c(C)nn(-c3ccccc3)c21
• InChI: InChI=1S/C26H22F3N5O2S/c1-3-33-24-20(15(2)32-34(24)18-10-5-4-6-11-18)21(19-13-37-14-30-19)22(25(33)36)31-23(35)16-8-7-9-17(12-16)26(27,28)29/h4-14,21-22H,3H2,1-2H3,(H,31,35)/t21-,22-/m0/s1
• InChIKey: AGDFONSHBXHZLA-VXKWHMMOSA-N
• XLogP: 4.95
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(4S,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(1,3-thiazol-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 155424429) is N-[(4S,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(1,3-thiazol-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(4S,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(1,3-thiazol-4-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](c2cscn2)c2c(C)nn(-c3ccccc3)c21.

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

The InChIKey is AGDFONSHBXHZLA-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H22F3N5O2S/c1-3-33-24-20(15(2)32-34(24)18-10-5-4-6-11-18)21(19-13-37-14-30-19)22(25(33)36)31-23(35)16-8-7-9-17(12-16)26(27,28)29/h4-14,21-22H,3H2,1-2H3,(H,31,35)/t21-,22-/m0/s1.

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

N-[(4S,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(1,3-thiazol-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 525.56 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-7-ethyl-3-methyl-6-oxo-1-phenyl-4-(1,3-thiazol-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155424429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).