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

C22H29BrF3N5O — CID 171752811

IUPAC6-bromo-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCC1CC(C2CCCC(n3cc4c(C(F)(F)F)cc(Br)cn4c3=O)C2)(C2NNCN2C)C1
InChIInChI=1S/C22H29BrF3N5O/c1-13-8-21(9-13,19-28-27-12-29(19)2)14-4-3-5-16(6-14)30-11-18-17(22(24,25)26)7-15(23)10-31(18)20(30)32/h7,10-11,13-14,16,19,27-28H,3-6,8-9,12H2,1-2H3
InChIKeyNCDHGZVTKYLWAS-UHFFFAOYSA-N
MW516.41 g/mol
LogP4.35
Rot. Bonds3

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

6-bromo-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 171752811) has the molecular formula C22H29BrF3N5O and a molecular weight of 516.41 g/mol. Its IUPAC name is 6-bromo-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name6-bromo-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID171752811
Molecular FormulaC22H29BrF3N5O
Molecular Weight516.41 g/mol
Exact Mass515.15
IUPAC Name6-bromo-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCC1CC(C2CCCC(n3cc4c(C(F)(F)F)cc(Br)cn4c3=O)C2)(C2NNCN2C)C1
InChIInChI=1S/C22H29BrF3N5O/c1-13-8-21(9-13,19-28-27-12-29(19)2)14-4-3-5-16(6-14)30-11-18-17(22(24,25)26)7-15(23)10-31(18)20(30)32/h7,10-11,13-14,16,19,27-28H,3-6,8-9,12H2,1-2H3
InChIKeyNCDHGZVTKYLWAS-UHFFFAOYSA-N
XLogP4.35
TPSA53.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.41
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 6-bromo-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 171752811) is 6-bromo-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 6-bromo-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 6-bromo-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is CC1CC(C2CCCC(n3cc4c(C(F)(F)F)cc(Br)cn4c3=O)C2)(C2NNCN2C)C1.
What is the InChIKey of 6-bromo-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is NCDHGZVTKYLWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrF3N5O/c1-13-8-21(9-13,19-28-27-12-29(19)2)14-4-3-5-16(6-14)30-11-18-17(22(24,25)26)7-15(23)10-31(18)20(30)32/h7,10-11,13-14,16,19,27-28H,3-6,8-9,12H2,1-2H3.
What are the key properties of 6-bromo-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
6-bromo-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 516.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 171752811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).