2-[3-[cyclobutyl-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]phenyl]-6-[(2-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C27H31F3N6O — CID 167187084

IUPAC2-[3-[cyclobutyl-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]phenyl]-6-[(2-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCC1CCN1Cc1cc(C(F)(F)F)c2cn(-c3cccc(C(C4CCC4)C4NN=CN4C)c3)c(=O)n2c1
InChIInChI=1S/C27H31F3N6O/c1-17-9-10-34(17)13-18-11-22(27(28,29)30)23-15-35(26(37)36(23)14-18)21-8-4-7-20(12-21)24(19-5-3-6-19)25-32-31-16-33(25)2/h4,7-8,11-12,14-17,19,24-25,32H,3,5-6,9-10,13H2,1-2H3
InChIKeyAONNCMKEZSNWQU-UHFFFAOYSA-N
MW512.58 g/mol
LogP4.39
Rot. Bonds6

About 2-[3-[cyclobutyl-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]phenyl]-6-[(2-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[cyclobutyl-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]phenyl]-6-[(2-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 167187084) has the molecular formula C27H31F3N6O and a molecular weight of 512.58 g/mol. Its IUPAC name is 2-[3-[cyclobutyl-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]phenyl]-6-[(2-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[cyclobutyl-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]phenyl]-6-[(2-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID167187084
Molecular FormulaC27H31F3N6O
Molecular Weight512.58 g/mol
Exact Mass512.25
IUPAC Name2-[3-[cyclobutyl-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]phenyl]-6-[(2-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCC1CCN1Cc1cc(C(F)(F)F)c2cn(-c3cccc(C(C4CCC4)C4NN=CN4C)c3)c(=O)n2c1
InChIInChI=1S/C27H31F3N6O/c1-17-9-10-34(17)13-18-11-22(27(28,29)30)23-15-35(26(37)36(23)14-18)21-8-4-7-20(12-21)24(19-5-3-6-19)25-32-31-16-33(25)2/h4,7-8,11-12,14-17,19,24-25,32H,3,5-6,9-10,13H2,1-2H3
InChIKeyAONNCMKEZSNWQU-UHFFFAOYSA-N
XLogP4.39
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[cyclobutyl-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]phenyl]-6-[(2-methylazetidin-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-[cyclobutyl-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]phenyl]-6-[(2-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[cyclobutyl-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]phenyl]-6-[(2-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 167187084) is 2-[3-[cyclobutyl-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]phenyl]-6-[(2-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[cyclobutyl-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]phenyl]-6-[(2-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[cyclobutyl-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]phenyl]-6-[(2-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is CC1CCN1Cc1cc(C(F)(F)F)c2cn(-c3cccc(C(C4CCC4)C4NN=CN4C)c3)c(=O)n2c1.
What is the InChIKey of 2-[3-[cyclobutyl-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]phenyl]-6-[(2-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is AONNCMKEZSNWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O/c1-17-9-10-34(17)13-18-11-22(27(28,29)30)23-15-35(26(37)36(23)14-18)21-8-4-7-20(12-21)24(19-5-3-6-19)25-32-31-16-33(25)2/h4,7-8,11-12,14-17,19,24-25,32H,3,5-6,9-10,13H2,1-2H3.
What are the key properties of 2-[3-[cyclobutyl-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]phenyl]-6-[(2-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[cyclobutyl-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]phenyl]-6-[(2-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 512.58 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclobutyl-(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]phenyl]-6-[(2-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 167187084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).