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

C31H37F3N6O — CID 166080073

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

2-[3-[(S)-cyclobutyl-(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166080073) has the molecular formula C31H37F3N6O and a molecular weight of 566.67 g/mol. Its IUPAC name is 2-[3-[(S)-cyclobutyl-(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[3-[(S)-cyclobutyl-(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• PubChem CID: 166080073
• Molecular Formula: C31H37F3N6O
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.30
• IUPAC Name: 2-[3-[(S)-cyclobutyl-(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• SMILES: CC(C)n1cnnc1[C@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cn3c2=O)c1)C1CCC1
• InChI: InChI=1S/C31H37F3N6O/c1-20(2)40-19-35-36-29(40)28(23-8-4-9-23)24-10-5-11-25(14-24)38-18-27-26(31(32,33)34)13-22(17-39(27)30(38)41)16-37-12-6-7-21(3)15-37/h5,10-11,13-14,17-21,23,28H,4,6-9,12,15-16H2,1-3H3/t21-,28-/m0/s1
• InChIKey: BMQFTDADCBXZMF-KMRXNPHXSA-N
• XLogP: 6.45
• TPSA: 60.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(S)-cyclobutyl-(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The IUPAC name of 2-[3-[(S)-cyclobutyl-(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166080073) is 2-[3-[(S)-cyclobutyl-(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

What is the SMILES notation for 2-[3-[(S)-cyclobutyl-(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The canonical SMILES for 2-[3-[(S)-cyclobutyl-(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is CC(C)n1cnnc1[C@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cn3c2=O)c1)C1CCC1.

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

The InChIKey is BMQFTDADCBXZMF-KMRXNPHXSA-N. The full InChI is InChI=1S/C31H37F3N6O/c1-20(2)40-19-35-36-29(40)28(23-8-4-9-23)24-10-5-11-25(14-24)38-18-27-26(31(32,33)34)13-22(17-39(27)30(38)41)16-37-12-6-7-21(3)15-37/h5,10-11,13-14,17-21,23,28H,4,6-9,12,15-16H2,1-3H3/t21-,28-/m0/s1.

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

2-[3-[(S)-cyclobutyl-(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 566.67 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(S)-cyclobutyl-(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166080073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).