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

C30H38F5IN6O — CID 178155827

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

2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(1S)-2,2-difluoro-2-iodo-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 178155827) has the molecular formula C30H38F5IN6O and a molecular weight of 720.57 g/mol. Its IUPAC name is 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(1S)-2,2-difluoro-2-iodo-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-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-[(1S)-2,2-difluoro-2-iodo-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• PubChem CID: 178155827
• Molecular Formula: C30H38F5IN6O
• Molecular Weight: 720.57 g/mol
• Exact Mass: 720.21
• IUPAC Name: 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(1S)-2,2-difluoro-2-iodo-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• SMILES: C[C@H]1CCCN([C@@H](c2cc(C(F)(F)F)c3cn(C4CCCC([C@@H](c5nncn5C)C5CCC5)C4)c(=O)n3c2)C(F)(F)I)C1
• InChI: InChI=1S/C30H38F5IN6O/c1-18-6-5-11-40(14-18)26(30(34,35)36)21-13-23(29(31,32)33)24-16-41(28(43)42(24)15-21)22-10-4-9-20(12-22)25(19-7-3-8-19)27-38-37-17-39(27)2/h13,15-20,22,25-26H,3-12,14H2,1-2H3/t18-,20?,22?,25-,26-/m0/s1
• InChIKey: UQUFEWAFGQBFLU-WVMOCLBOSA-N
• XLogP: 7.36
• TPSA: 60.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.57
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(1S)-2,2-difluoro-2-iodo-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-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-[(1S)-2,2-difluoro-2-iodo-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 178155827) is 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(1S)-2,2-difluoro-2-iodo-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-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-[(1S)-2,2-difluoro-2-iodo-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-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-[(1S)-2,2-difluoro-2-iodo-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is C[C@H]1CCCN([C@@H](c2cc(C(F)(F)F)c3cn(C4CCCC([C@@H](c5nncn5C)C5CCC5)C4)c(=O)n3c2)C(F)(F)I)C1.

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

The InChIKey is UQUFEWAFGQBFLU-WVMOCLBOSA-N. The full InChI is InChI=1S/C30H38F5IN6O/c1-18-6-5-11-40(14-18)26(30(34,35)36)21-13-23(29(31,32)33)24-16-41(28(43)42(24)15-21)22-10-4-9-20(12-22)25(19-7-3-8-19)27-38-37-17-39(27)2/h13,15-20,22,25-26H,3-12,14H2,1-2H3/t18-,20?,22?,25-,26-/m0/s1.

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

2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(1S)-2,2-difluoro-2-iodo-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 720.57 g/mol, XLogP of 7.36, 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-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[(1S)-2,2-difluoro-2-iodo-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 178155827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).