3-[cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile

C30H42F3N7O — CID 178155937

IUPAC3-[cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile
SMILESC[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(C4CC(C#N)CC(C(C5CCC5)C5NNCN5C)C4)c(=O)n3c2)C1
InChIInChI=1S/C30H42F3N7O/c1-19-5-4-8-38(14-19)15-21-11-25(30(31,32)33)26-17-39(29(41)40(26)16-21)24-10-20(13-34)9-23(12-24)27(22-6-3-7-22)28-36-35-18-37(28)2/h11,16-17,19-20,22-24,27-28,35-36H,3-10,12,14-15,18H2,1-2H3/t19-,20?,23?,24?,27?,28?/m0/s1
InChIKeyXTIUJKABFJDVKG-MKBOLHNGSA-N
MW573.71 g/mol
LogP4.57
Rot. Bonds6

About 3-[cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile

3-[cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile (PubChem CID 178155937) has the molecular formula C30H42F3N7O and a molecular weight of 573.71 g/mol. Its IUPAC name is 3-[cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile
PubChem CID178155937
Molecular FormulaC30H42F3N7O
Molecular Weight573.71 g/mol
Exact Mass573.34
IUPAC Name3-[cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile
SMILESC[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(C4CC(C#N)CC(C(C5CCC5)C5NNCN5C)C4)c(=O)n3c2)C1
InChIInChI=1S/C30H42F3N7O/c1-19-5-4-8-38(14-19)15-21-11-25(30(31,32)33)26-17-39(29(41)40(26)16-21)24-10-20(13-34)9-23(12-24)27(22-6-3-7-22)28-36-35-18-37(28)2/h11,16-17,19-20,22-24,27-28,35-36H,3-10,12,14-15,18H2,1-2H3/t19-,20?,23?,24?,27?,28?/m0/s1
InChIKeyXTIUJKABFJDVKG-MKBOLHNGSA-N
XLogP4.57
TPSA80.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.71
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile with MolForge

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Related Compounds

2-[3-[cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-(trifluoromethyl)cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 178155934
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[[(3R)-3-methylazepan-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753583
2-[3-[(R)-(1-acetylazetidin-3-yl)-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171752906
2-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)butyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753148
2-[3-[(1R)-3-methoxy-2-(methoxymethyl)-1-(4-methyl-1,2,4-triazolidin-3-yl)propyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753705
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753122
8-(1,1-difluoroethyl)-2-[3-[(3-hydroxy-3-methylcyclobutyl)-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[(3-methylpiperidin-1-yl)methyl]imidazo[1,5-a]pyridin-3-one
CID 178155807
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[[(3R)-3-methoxyazepan-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753036
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753721
2-[3-[(R)-(1-methoxycyclobutyl)-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753672
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-fluorocyclohexyl]-6-[(3,3-difluoroazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753513
2-[3-[(R)-cyclobutyl(1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753007

Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 3-[cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile (CID 178155937) is 3-[cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile is C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(C4CC(C#N)CC(C(C5CCC5)C5NNCN5C)C4)c(=O)n3c2)C1.
What is the InChIKey of 3-[cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile?
The InChIKey is XTIUJKABFJDVKG-MKBOLHNGSA-N. The full InChI is InChI=1S/C30H42F3N7O/c1-19-5-4-8-38(14-19)15-21-11-25(30(31,32)33)26-17-39(29(41)40(26)16-21)24-10-20(13-34)9-23(12-24)27(22-6-3-7-22)28-36-35-18-37(28)2/h11,16-17,19-20,22-24,27-28,35-36H,3-10,12,14-15,18H2,1-2H3/t19-,20?,23?,24?,27?,28?/m0/s1.
What are the key properties of 3-[cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile?
3-[cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile has a molecular weight of 573.71 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]-5-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 178155937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).