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

C29H39F3N6O — CID 167186989

IUPAC2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@@H]1CCCCN1Cc1cc(C(F)(F)F)c2cn(C3CCCC([C@@H](c4nncn4C)C4CCC4)C3)c(=O)n2c1
InChIInChI=1S/C29H39F3N6O/c1-19-7-3-4-12-36(19)15-20-13-24(29(30,31)32)25-17-37(28(39)38(25)16-20)23-11-6-10-22(14-23)26(21-8-5-9-21)27-34-33-18-35(27)2/h13,16-19,21-23,26H,3-12,14-15H2,1-2H3/t19-,22?,23?,26+/m1/s1
InChIKeyIUBPXKFCEFHZQR-YVTVTNRGSA-N
MW544.67 g/mol
LogP5.94
Rot. Bonds6

About 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(2R)-2-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-[[(2R)-2-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 167186989) 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-[[(2R)-2-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID167186989
Molecular FormulaC29H39F3N6O
Molecular Weight544.67 g/mol
Exact Mass544.31
IUPAC Name2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@@H]1CCCCN1Cc1cc(C(F)(F)F)c2cn(C3CCCC([C@@H](c4nncn4C)C4CCC4)C3)c(=O)n2c1
InChIInChI=1S/C29H39F3N6O/c1-19-7-3-4-12-36(19)15-20-13-24(29(30,31)32)25-17-37(28(39)38(25)16-20)23-11-6-10-22(14-23)26(21-8-5-9-21)27-34-33-18-35(27)2/h13,16-19,21-23,26H,3-12,14-15H2,1-2H3/t19-,22?,23?,26+/m1/s1
InChIKeyIUBPXKFCEFHZQR-YVTVTNRGSA-N
XLogP5.94
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(2R)-2-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-[[(2R)-2-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 167186989) is 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(2R)-2-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-[[(2R)-2-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-[[(2R)-2-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is C[C@@H]1CCCCN1Cc1cc(C(F)(F)F)c2cn(C3CCCC([C@@H](c4nncn4C)C4CCC4)C3)c(=O)n2c1.
What is the InChIKey of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(2R)-2-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is IUBPXKFCEFHZQR-YVTVTNRGSA-N. The full InChI is InChI=1S/C29H39F3N6O/c1-19-7-3-4-12-36(19)15-20-13-24(29(30,31)32)25-17-37(28(39)38(25)16-20)23-11-6-10-22(14-23)26(21-8-5-9-21)27-34-33-18-35(27)2/h13,16-19,21-23,26H,3-12,14-15H2,1-2H3/t19-,22?,23?,26+/m1/s1.
What are the key properties of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-6-[[(2R)-2-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-[[(2R)-2-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 544.67 g/mol, XLogP of 5.94, 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-[[(2R)-2-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 167186989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).