3-[3-[6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

C30H36F5N7O — CID 166080216

About 3-[3-[6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

3-[3-[6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (PubChem CID 166080216) has the molecular formula C30H36F5N7O and a molecular weight of 605.66 g/mol. Its IUPAC name is 3-[3-[6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-[6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
• PubChem CID: 166080216
• Molecular Formula: C30H36F5N7O
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.29
• IUPAC Name: 3-[3-[6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
• SMILES: CC1CN(Cc2cc(C(F)(F)F)c3cn(C4CCCC(C5(Cc6nncn6C)CC(C#N)C5)C4)c(=O)n3c2)CCC1(F)F
• InChI: InChI=1S/C30H36F5N7O/c1-19-14-40(7-6-29(19,31)32)15-20-8-24(30(33,34)35)25-17-41(27(43)42(25)16-20)23-5-3-4-22(9-23)28(10-21(11-28)13-36)12-26-38-37-18-39(26)2/h8,16-19,21-23H,3-7,9-12,14-15H2,1-2H3
• InChIKey: MZMBKGBIYCUTBL-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 84.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

The IUPAC name of 3-[3-[6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (CID 166080216) is 3-[3-[6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 3-[3-[6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?

The canonical SMILES for 3-[3-[6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is CC1CN(Cc2cc(C(F)(F)F)c3cn(C4CCCC(C5(Cc6nncn6C)CC(C#N)C5)C4)c(=O)n3c2)CCC1(F)F.

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

The InChIKey is MZMBKGBIYCUTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F5N7O/c1-19-14-40(7-6-29(19,31)32)15-20-8-24(30(33,34)35)25-17-41(27(43)42(25)16-20)23-5-3-4-22(9-23)28(10-21(11-28)13-36)12-26-38-37-18-39(26)2/h8,16-19,21-23H,3-7,9-12,14-15H2,1-2H3.

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

3-[3-[6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 605.66 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 166080216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).