2-[3-[cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(3S,4R)-3,4-dimethylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C29H32F3N5OS — CID 174023401

IUPAC2-[3-[cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(3S,4R)-3,4-dimethylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@@H]1CCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(C(c5nncs5)C5CCC5)c4)c(=O)n3c2)C[C@H]1C
InChIInChI=1S/C29H32F3N5OS/c1-18-9-10-35(13-19(18)2)14-20-11-24(29(30,31)32)25-16-36(28(38)37(25)15-20)23-8-4-7-22(12-23)26(21-5-3-6-21)27-34-33-17-39-27/h4,7-8,11-12,15-19,21,26H,3,5-6,9-10,13-14H2,1-2H3/t18-,19-,26?/m1/s1
InChIKeyXCPNJWOIBOGHNP-KWRYHXHMSA-N
MW555.67 g/mol
LogP6.37
Rot. Bonds6

About 2-[3-[cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(3S,4R)-3,4-dimethylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(3S,4R)-3,4-dimethylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 174023401) has the molecular formula C29H32F3N5OS and a molecular weight of 555.67 g/mol. Its IUPAC name is 2-[3-[cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(3S,4R)-3,4-dimethylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(3S,4R)-3,4-dimethylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID174023401
Molecular FormulaC29H32F3N5OS
Molecular Weight555.67 g/mol
Exact Mass555.23
IUPAC Name2-[3-[cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(3S,4R)-3,4-dimethylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@@H]1CCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(C(c5nncs5)C5CCC5)c4)c(=O)n3c2)C[C@H]1C
InChIInChI=1S/C29H32F3N5OS/c1-18-9-10-35(13-19(18)2)14-20-11-24(29(30,31)32)25-16-36(28(38)37(25)15-20)23-8-4-7-22(12-23)26(21-5-3-6-21)27-34-33-17-39-27/h4,7-8,11-12,15-19,21,26H,3,5-6,9-10,13-14H2,1-2H3/t18-,19-,26?/m1/s1
InChIKeyXCPNJWOIBOGHNP-KWRYHXHMSA-N
XLogP6.37
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-[cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(3S,4R)-3,4-dimethylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one with MolForge

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Related Compounds

2-[cyclobutyl-[3-[6-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-1,3-thiazole-4-carbonitrile
CID 166078967
2-[3-[cyclobutyl-(5-methyl-1,3-thiazol-4-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753041
2-[3-[(R)-cyclobutyl-[4-(methoxymethyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079177
2-[3-[(S)-cyclobutyl-(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080073
2-[3-[(R)-cyclobutyl-(1-methylimidazol-2-yl)methyl]phenyl]-6-[[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753351
CID 178155957
CID 178155957
2-[3-[cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080031
2-[3-[cyclobutyl(1,3-thiazol-2-yl)methyl]phenyl]-6-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 167186893
CID 178155775
CID 178155775
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ylmethyl)-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079033
CID 166080332
CID 166080332
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079998

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(3S,4R)-3,4-dimethylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(3S,4R)-3,4-dimethylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 174023401) is 2-[3-[cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(3S,4R)-3,4-dimethylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(3S,4R)-3,4-dimethylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(3S,4R)-3,4-dimethylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is C[C@@H]1CCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(C(c5nncs5)C5CCC5)c4)c(=O)n3c2)C[C@H]1C.
What is the InChIKey of 2-[3-[cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(3S,4R)-3,4-dimethylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is XCPNJWOIBOGHNP-KWRYHXHMSA-N. The full InChI is InChI=1S/C29H32F3N5OS/c1-18-9-10-35(13-19(18)2)14-20-11-24(29(30,31)32)25-16-36(28(38)37(25)15-20)23-8-4-7-22(12-23)26(21-5-3-6-21)27-34-33-17-39-27/h4,7-8,11-12,15-19,21,26H,3,5-6,9-10,13-14H2,1-2H3/t18-,19-,26?/m1/s1.
What are the key properties of 2-[3-[cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(3S,4R)-3,4-dimethylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(3S,4R)-3,4-dimethylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 555.67 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(3S,4R)-3,4-dimethylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 174023401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).