N-[(4S,5R)-7-ethyl-6-oxo-1,4-diphenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide

C26H21F3N6O2 — CID 176758290

About N-[(4S,5R)-7-ethyl-6-oxo-1,4-diphenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide

N-[(4S,5R)-7-ethyl-6-oxo-1,4-diphenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide (PubChem CID 176758290) has the molecular formula C26H21F3N6O2 and a molecular weight of 506.49 g/mol. Its IUPAC name is N-[(4S,5R)-7-ethyl-6-oxo-1,4-diphenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4S,5R)-7-ethyl-6-oxo-1,4-diphenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide
• PubChem CID: 176758290
• Molecular Formula: C26H21F3N6O2
• Molecular Weight: 506.49 g/mol
• Exact Mass: 506.17
• IUPAC Name: N-[(4S,5R)-7-ethyl-6-oxo-1,4-diphenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide
• SMILES: CCN1C(=O)[C@H](NC(=O)c2nccc(C(F)(F)F)n2)[C@@H](c2ccccc2)c2cnn(-c3ccccc3)c21
• InChI: InChI=1S/C26H21F3N6O2/c1-2-34-24-18(15-31-35(24)17-11-7-4-8-12-17)20(16-9-5-3-6-10-16)21(25(34)37)33-23(36)22-30-14-13-19(32-22)26(27,28)29/h3-15,20-21H,2H2,1H3,(H,33,36)/t20-,21+/m0/s1
• InChIKey: ODISGINFEVTEGQ-LEWJYISDSA-N
• XLogP: 3.98
• TPSA: 93.01 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	506.49
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-7-ethyl-6-oxo-1,4-diphenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

The IUPAC name of N-[(4S,5R)-7-ethyl-6-oxo-1,4-diphenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide (CID 176758290) is N-[(4S,5R)-7-ethyl-6-oxo-1,4-diphenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide.

What is the SMILES notation for N-[(4S,5R)-7-ethyl-6-oxo-1,4-diphenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

The canonical SMILES for N-[(4S,5R)-7-ethyl-6-oxo-1,4-diphenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide is CCN1C(=O)[C@H](NC(=O)c2nccc(C(F)(F)F)n2)[C@@H](c2ccccc2)c2cnn(-c3ccccc3)c21.

What is the InChIKey of N-[(4S,5R)-7-ethyl-6-oxo-1,4-diphenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

The InChIKey is ODISGINFEVTEGQ-LEWJYISDSA-N. The full InChI is InChI=1S/C26H21F3N6O2/c1-2-34-24-18(15-31-35(24)17-11-7-4-8-12-17)20(16-9-5-3-6-10-16)21(25(34)37)33-23(36)22-30-14-13-19(32-22)26(27,28)29/h3-15,20-21H,2H2,1H3,(H,33,36)/t20-,21+/m0/s1.

What are the key properties of N-[(4S,5R)-7-ethyl-6-oxo-1,4-diphenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

N-[(4S,5R)-7-ethyl-6-oxo-1,4-diphenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide has a molecular weight of 506.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5R)-7-ethyl-6-oxo-1,4-diphenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 176758290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).