2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-4-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C26H22F3N7O — CID 166079102

About 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-4-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-4-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166079102) has the molecular formula C26H22F3N7O and a molecular weight of 505.50 g/mol. Its IUPAC name is 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-4-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-4-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• PubChem CID: 166079102
• Molecular Formula: C26H22F3N7O
• Molecular Weight: 505.50 g/mol
• Exact Mass: 505.18
• IUPAC Name: 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-4-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• SMILES: Cn1cnnc1[C@@H](c1cc(-c2ccncn2)cc(-n2cc3c(C(F)(F)F)cccn3c2=O)c1)C1CCC1
• InChI: InChI=1S/C26H22F3N7O/c1-34-15-32-33-24(34)23(16-4-2-5-16)18-10-17(21-7-8-30-14-31-21)11-19(12-18)36-13-22-20(26(27,28)29)6-3-9-35(22)25(36)37/h3,6-16,23H,2,4-5H2,1H3/t23-/m1/s1
• InChIKey: SJDNMXVMYILNDH-HSZRJFAPSA-N
• XLogP: 4.63
• TPSA: 82.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-4-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The IUPAC name of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-4-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166079102) is 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-4-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

What is the SMILES notation for 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-4-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The canonical SMILES for 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-4-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is Cn1cnnc1[C@@H](c1cc(-c2ccncn2)cc(-n2cc3c(C(F)(F)F)cccn3c2=O)c1)C1CCC1.

What is the InChIKey of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-4-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The InChIKey is SJDNMXVMYILNDH-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H22F3N7O/c1-34-15-32-33-24(34)23(16-4-2-5-16)18-10-17(21-7-8-30-14-31-21)11-19(12-18)36-13-22-20(26(27,28)29)6-3-9-35(22)25(36)37/h3,6-16,23H,2,4-5H2,1H3/t23-/m1/s1.

What are the key properties of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-4-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-4-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 505.50 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-pyrimidin-4-ylphenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166079102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).