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

C29H41F5N6O — CID 171753721

IUPAC2-[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
SMILESCC1CN(Cc2cc(C(F)(F)F)c3cn(C4CCCC([C@H](C5CCC5)C5NNCN5C)C4)c(=O)n3c2)CCC1(F)F
InChIInChI=1S/C29H41F5N6O/c1-18-13-38(10-9-28(18,30)31)14-19-11-23(29(32,33)34)24-16-39(27(41)40(24)15-19)22-8-4-7-21(12-22)25(20-5-3-6-20)26-36-35-17-37(26)2/h11,15-16,18,20-22,25-26,35-36H,3-10,12-14,17H2,1-2H3/t18?,21?,22?,25-,26?/m0/s1
InChIKeyWERRNSBMSASUCL-GIRRESPZSA-N
MW584.68 g/mol
LogP5.07
Rot. Bonds6

About 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

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 (PubChem CID 171753721) has the molecular formula C29H41F5N6O and a molecular weight of 584.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID171753721
Molecular FormulaC29H41F5N6O
Molecular Weight584.68 g/mol
Exact Mass584.33
IUPAC Name2-[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
SMILESCC1CN(Cc2cc(C(F)(F)F)c3cn(C4CCCC([C@H](C5CCC5)C5NNCN5C)C4)c(=O)n3c2)CCC1(F)F
InChIInChI=1S/C29H41F5N6O/c1-18-13-38(10-9-28(18,30)31)14-19-11-23(29(32,33)34)24-16-39(27(41)40(24)15-19)22-8-4-7-21(12-22)25(20-5-3-6-20)26-36-35-17-37(26)2/h11,15-16,18,20-22,25-26,35-36H,3-10,12-14,17H2,1-2H3/t18?,21?,22?,25-,26?/m0/s1
InChIKeyWERRNSBMSASUCL-GIRRESPZSA-N
XLogP5.07
TPSA56.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN(Cc2cc(C(F)(F)F)c3cn(C4CCCC([C@H](C5CCC5)C5NNCN5C)C4)c(=O)n3c2)CCC1(F)F.
What is the InChIKey of 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?
The InChIKey is WERRNSBMSASUCL-GIRRESPZSA-N. The full InChI is InChI=1S/C29H41F5N6O/c1-18-13-38(10-9-28(18,30)31)14-19-11-23(29(32,33)34)24-16-39(27(41)40(24)15-19)22-8-4-7-21(12-22)25(20-5-3-6-20)26-36-35-17-37(26)2/h11,15-16,18,20-22,25-26,35-36H,3-10,12-14,17H2,1-2H3/t18?,21?,22?,25-,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 584.68 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 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-triazolidin-3-yl)methyl]cyclohexyl]-6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 171753721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).