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

C29H36F3N7O2 — CID 166080172

IUPAC3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-[6-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile
SMILESC[C@@H]1CN(Cc2cc(C(F)(F)F)c3cn(C4CC(C#N)CC([C@@H](c5nncn5C)C5CCC5)C4)c(=O)n3c2)CCO1
InChIInChI=1S/C29H36F3N7O2/c1-18-13-37(6-7-41-18)14-20-10-24(29(30,31)32)25-16-38(28(40)39(25)15-20)23-9-19(12-33)8-22(11-23)26(21-4-3-5-21)27-35-34-17-36(27)2/h10,15-19,21-23,26H,3-9,11,13-14H2,1-2H3/t18-,19?,22?,23?,26+/m1/s1
InChIKeyWODQUULNKOBXSC-PXWMQFFFSA-N
MW571.65 g/mol
LogP4.53
Rot. Bonds6

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

3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-[6-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile (PubChem CID 166080172) has the molecular formula C29H36F3N7O2 and a molecular weight of 571.65 g/mol. Its IUPAC name is 3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-[6-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-[6-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile
PubChem CID166080172
Molecular FormulaC29H36F3N7O2
Molecular Weight571.65 g/mol
Exact Mass571.29
IUPAC Name3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-[6-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile
SMILESC[C@@H]1CN(Cc2cc(C(F)(F)F)c3cn(C4CC(C#N)CC([C@@H](c5nncn5C)C5CCC5)C4)c(=O)n3c2)CCO1
InChIInChI=1S/C29H36F3N7O2/c1-18-13-37(6-7-41-18)14-20-10-24(29(30,31)32)25-16-38(28(40)39(25)15-20)23-9-19(12-33)8-22(11-23)26(21-4-3-5-21)27-35-34-17-36(27)2/h10,15-19,21-23,26H,3-9,11,13-14H2,1-2H3/t18-,19?,22?,23?,26+/m1/s1
InChIKeyWODQUULNKOBXSC-PXWMQFFFSA-N
XLogP4.53
TPSA93.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-[6-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-[6-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile (CID 166080172) is 3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-[6-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-[6-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-[6-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile is C[C@@H]1CN(Cc2cc(C(F)(F)F)c3cn(C4CC(C#N)CC([C@@H](c5nncn5C)C5CCC5)C4)c(=O)n3c2)CCO1.
What is the InChIKey of 3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-[6-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile?
The InChIKey is WODQUULNKOBXSC-PXWMQFFFSA-N. The full InChI is InChI=1S/C29H36F3N7O2/c1-18-13-37(6-7-41-18)14-20-10-24(29(30,31)32)25-16-38(28(40)39(25)15-20)23-9-19(12-33)8-22(11-23)26(21-4-3-5-21)27-35-34-17-36(27)2/h10,15-19,21-23,26H,3-9,11,13-14H2,1-2H3/t18-,19?,22?,23?,26+/m1/s1.
What are the key properties of 3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-[6-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile?
3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-[6-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile has a molecular weight of 571.65 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-[6-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 166080172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).