2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C28H29F5N6O — CID 166080412

About 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166080412) has the molecular formula C28H29F5N6O and a molecular weight of 560.57 g/mol. Its IUPAC name is 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-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]phenyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• PubChem CID: 166080412
• Molecular Formula: C28H29F5N6O
• Molecular Weight: 560.57 g/mol
• Exact Mass: 560.23
• IUPAC Name: 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• SMILES: Cn1cnnc1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCC(F)(F)C4)cn3c2=O)c1)C1CCC1
• InChI: InChI=1S/C28H29F5N6O/c1-36-17-34-35-25(36)24(19-5-2-6-19)20-7-3-8-21(12-20)38-15-23-22(28(31,32)33)11-18(14-39(23)26(38)40)13-37-10-4-9-27(29,30)16-37/h3,7-8,11-12,14-15,17,19,24H,2,4-6,9-10,13,16H2,1H3/t24-/m1/s1
• InChIKey: TYRRSEKEWFVYSC-XMMPIXPASA-N
• XLogP: 5.40
• TPSA: 60.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.57
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-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]phenyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166080412) is 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-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]phenyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-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]phenyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is Cn1cnnc1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCC(F)(F)C4)cn3c2=O)c1)C1CCC1.

What is the InChIKey of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The InChIKey is TYRRSEKEWFVYSC-XMMPIXPASA-N. The full InChI is InChI=1S/C28H29F5N6O/c1-36-17-34-35-25(36)24(19-5-2-6-19)20-7-3-8-21(12-20)38-15-23-22(28(31,32)33)11-18(14-39(23)26(38)40)13-37-10-4-9-27(29,30)16-37/h3,7-8,11-12,14-15,17,19,24H,2,4-6,9-10,13,16H2,1H3/t24-/m1/s1.

What are the key properties of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 560.57 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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]phenyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166080412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).