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

C28H41F3N6O — CID 171753007

IUPAC2-[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
SMILESC[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(C4CCCC([C@@H](C5CCC5)C5NCNN5)C4)c(=O)n3c2)C1
InChIInChI=1S/C28H41F3N6O/c1-18-5-4-10-35(13-18)14-19-11-23(28(29,30)31)24-16-36(27(38)37(24)15-19)22-9-3-8-21(12-22)25(20-6-2-7-20)26-32-17-33-34-26/h11,15-16,18,20-22,25-26,32-34H,2-10,12-14,17H2,1H3/t18-,21?,22?,25+,26?/m0/s1
InChIKeyOPAXSVXJSWXASE-CHIRRIKDSA-N
MW534.67 g/mol
LogP4.48
Rot. Bonds6

About 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

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 (PubChem CID 171753007) has the molecular formula C28H41F3N6O and a molecular weight of 534.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID171753007
Molecular FormulaC28H41F3N6O
Molecular Weight534.67 g/mol
Exact Mass534.33
IUPAC Name2-[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
SMILESC[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(C4CCCC([C@@H](C5CCC5)C5NCNN5)C4)c(=O)n3c2)C1
InChIInChI=1S/C28H41F3N6O/c1-18-5-4-10-35(13-18)14-19-11-23(28(29,30)31)24-16-36(27(38)37(24)15-19)22-9-3-8-21(12-22)25(20-6-2-7-20)26-32-17-33-34-26/h11,15-16,18,20-22,25-26,32-34H,2-10,12-14,17H2,1H3/t18-,21?,22?,25+,26?/m0/s1
InChIKeyOPAXSVXJSWXASE-CHIRRIKDSA-N
XLogP4.48
TPSA65.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.67
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(C4CCCC([C@@H](C5CCC5)C5NCNN5)C4)c(=O)n3c2)C1.
What is the InChIKey of 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?
The InChIKey is OPAXSVXJSWXASE-CHIRRIKDSA-N. The full InChI is InChI=1S/C28H41F3N6O/c1-18-5-4-10-35(13-18)14-19-11-23(28(29,30)31)24-16-36(27(38)37(24)15-19)22-9-3-8-21(12-22)25(20-6-2-7-20)26-32-17-33-34-26/h11,15-16,18,20-22,25-26,32-34H,2-10,12-14,17H2,1H3/t18-,21?,22?,25+,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 534.67 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171753007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).