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

C29H39F3N6O — CID 178155950

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

2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 178155950) has the molecular formula C29H39F3N6O and a molecular weight of 544.67 g/mol. Its IUPAC name is 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-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-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• PubChem CID: 178155950
• Molecular Formula: C29H39F3N6O
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.31
• IUPAC Name: 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• SMILES: C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(C4CCCC([C@@H](c5nncn5C)C5CCC5)C4)c(=O)n3c2)C1
• InChI: InChI=1S/C29H39F3N6O/c1-19-6-5-11-36(14-19)15-20-12-24(29(30,31)32)25-17-37(28(39)38(25)16-20)23-10-4-9-22(13-23)26(21-7-3-8-21)27-34-33-18-35(27)2/h12,16-19,21-23,26H,3-11,13-15H2,1-2H3/t19-,22?,23?,26-/m0/s1
• InChIKey: RWLSSILNJAJOIP-XCMQRVEXSA-N
• XLogP: 5.80
• TPSA: 60.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-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-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 178155950) is 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-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-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-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-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(C4CCCC([C@@H](c5nncn5C)C5CCC5)C4)c(=O)n3c2)C1.

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

The InChIKey is RWLSSILNJAJOIP-XCMQRVEXSA-N. The full InChI is InChI=1S/C29H39F3N6O/c1-19-6-5-11-36(14-19)15-20-12-24(29(30,31)32)25-17-37(28(39)38(25)16-20)23-10-4-9-22(13-23)26(21-7-3-8-21)27-34-33-18-35(27)2/h12,16-19,21-23,26H,3-11,13-15H2,1-2H3/t19-,22?,23?,26-/m0/s1.

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

2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 544.67 g/mol, XLogP of 5.80, 6 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-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 178155950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).