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

C30H41F3N6O2 — CID 166080279

IUPAC2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-6-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCOC1CC(c2nncn2C)(C2CCCC(n3cc4c(C(F)(F)F)cc([C@H](C)N5CCC[C@H](C)C5)cn4c3=O)C2)C1
InChIInChI=1S/C30H41F3N6O2/c1-19-7-6-10-37(15-19)20(2)21-11-25(30(31,32)33)26-17-38(28(40)39(26)16-21)23-9-5-8-22(12-23)29(13-24(14-29)41-4)27-35-34-18-36(27)3/h11,16-20,22-24H,5-10,12-15H2,1-4H3/t19-,20-,22?,23?,24?,29?/m0/s1
InChIKeyXNGGVMRCGPSMOU-OZQVZWQISA-N
MW574.69 g/mol
LogP5.52
Rot. Bonds6

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

2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-6-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166080279) has the molecular formula C30H41F3N6O2 and a molecular weight of 574.69 g/mol. Its IUPAC name is 2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-6-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-6-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID166080279
Molecular FormulaC30H41F3N6O2
Molecular Weight574.69 g/mol
Exact Mass574.32
IUPAC Name2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-6-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCOC1CC(c2nncn2C)(C2CCCC(n3cc4c(C(F)(F)F)cc([C@H](C)N5CCC[C@H](C)C5)cn4c3=O)C2)C1
InChIInChI=1S/C30H41F3N6O2/c1-19-7-6-10-37(15-19)20(2)21-11-25(30(31,32)33)26-17-38(28(40)39(26)16-21)23-9-5-8-22(12-23)29(13-24(14-29)41-4)27-35-34-18-36(27)3/h11,16-20,22-24H,5-10,12-15H2,1-4H3/t19-,20-,22?,23?,24?,29?/m0/s1
InChIKeyXNGGVMRCGPSMOU-OZQVZWQISA-N
XLogP5.52
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-6-[(1S)-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-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-6-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-6-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166080279) is 2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-6-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-6-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-6-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is COC1CC(c2nncn2C)(C2CCCC(n3cc4c(C(F)(F)F)cc([C@H](C)N5CCC[C@H](C)C5)cn4c3=O)C2)C1.
What is the InChIKey of 2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-6-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is XNGGVMRCGPSMOU-OZQVZWQISA-N. The full InChI is InChI=1S/C30H41F3N6O2/c1-19-7-6-10-37(15-19)20(2)21-11-25(30(31,32)33)26-17-38(28(40)39(26)16-21)23-9-5-8-22(12-23)29(13-24(14-29)41-4)27-35-34-18-36(27)3/h11,16-20,22-24H,5-10,12-15H2,1-4H3/t19-,20-,22?,23?,24?,29?/m0/s1.
What are the key properties of 2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-6-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-6-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 574.69 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexyl]-6-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]ethyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166080279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).