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

C30H45F3N6O — CID 171753057

IUPAC2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCC(c1cc(C(F)(F)F)c2cn(C3CCCC([C@H](C4CCC4)C4NNCN4C)C3)c(=O)n2c1)N1CCC[C@H](C)C1
InChIInChI=1S/C30H45F3N6O/c1-19-7-6-12-37(15-19)20(2)23-14-25(30(31,32)33)26-17-38(29(40)39(26)16-23)24-11-5-10-22(13-24)27(21-8-4-9-21)28-35-34-18-36(28)3/h14,16-17,19-22,24,27-28,34-35H,4-13,15,18H2,1-3H3/t19-,20?,22?,24?,27-,28?/m0/s1
InChIKeyDRVXAKVQWOWFMV-JFELHZKXSA-N
MW562.73 g/mol
LogP5.38
Rot. Bonds6

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

2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 171753057) has the molecular formula C30H45F3N6O and a molecular weight of 562.73 g/mol. Its IUPAC name is 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[1-[(3S)-3-methylpiperidin-1-yl]ethyl]-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-[1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID171753057
Molecular FormulaC30H45F3N6O
Molecular Weight562.73 g/mol
Exact Mass562.36
IUPAC Name2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCC(c1cc(C(F)(F)F)c2cn(C3CCCC([C@H](C4CCC4)C4NNCN4C)C3)c(=O)n2c1)N1CCC[C@H](C)C1
InChIInChI=1S/C30H45F3N6O/c1-19-7-6-12-37(15-19)20(2)23-14-25(30(31,32)33)26-17-38(29(40)39(26)16-23)24-11-5-10-22(13-24)27(21-8-4-9-21)28-35-34-18-36(28)3/h14,16-17,19-22,24,27-28,34-35H,4-13,15,18H2,1-3H3/t19-,20?,22?,24?,27-,28?/m0/s1
InChIKeyDRVXAKVQWOWFMV-JFELHZKXSA-N
XLogP5.38
TPSA56.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[1-[(3S)-3-methylpiperidin-1-yl]ethyl]-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-[1-[(3S)-3-methylpiperidin-1-yl]ethyl]-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-[1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 171753057) is 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[1-[(3S)-3-methylpiperidin-1-yl]ethyl]-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-[1-[(3S)-3-methylpiperidin-1-yl]ethyl]-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-[1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is CC(c1cc(C(F)(F)F)c2cn(C3CCCC([C@H](C4CCC4)C4NNCN4C)C3)c(=O)n2c1)N1CCC[C@H](C)C1.
What is the InChIKey of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is DRVXAKVQWOWFMV-JFELHZKXSA-N. The full InChI is InChI=1S/C30H45F3N6O/c1-19-7-6-12-37(15-19)20(2)23-14-25(30(31,32)33)26-17-38(29(40)39(26)16-23)24-11-5-10-22(13-24)27(21-8-4-9-21)28-35-34-18-36(28)3/h14,16-17,19-22,24,27-28,34-35H,4-13,15,18H2,1-3H3/t19-,20?,22?,24?,27-,28?/m0/s1.
What are the key properties of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazolidin-3-yl)methyl]cyclohexyl]-6-[1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 562.73 g/mol, XLogP of 5.38, 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-[1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 171753057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).