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

C29H32F4N6O — CID 166078761

IUPAC2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCn1cnnc1[C@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC(C)(F)CC4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C29H32F4N6O/c1-28(30)9-11-37(12-10-28)15-19-13-23(29(31,32)33)24-17-38(27(40)39(24)16-19)22-8-4-7-21(14-22)25(20-5-3-6-20)26-35-34-18-36(26)2/h4,7-8,13-14,16-18,20,25H,3,5-6,9-12,15H2,1-2H3/t25-/m0/s1
InChIKeyTXRAYILGLWHPMV-VWLOTQADSA-N
MW556.61 g/mol
LogP5.49
Rot. Bonds6

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

2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166078761) has the molecular formula C29H32F4N6O and a molecular weight of 556.61 g/mol. Its IUPAC name is 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID166078761
Molecular FormulaC29H32F4N6O
Molecular Weight556.61 g/mol
Exact Mass556.26
IUPAC Name2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCn1cnnc1[C@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC(C)(F)CC4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C29H32F4N6O/c1-28(30)9-11-37(12-10-28)15-19-13-23(29(31,32)33)24-17-38(27(40)39(24)16-19)22-8-4-7-21(14-22)25(20-5-3-6-20)26-35-34-18-36(26)2/h4,7-8,13-14,16-18,20,25H,3,5-6,9-12,15H2,1-2H3/t25-/m0/s1
InChIKeyTXRAYILGLWHPMV-VWLOTQADSA-N
XLogP5.49
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[3-[3-Methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one
CID 177382141
6-(5-Azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079213
2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 171902329
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboxamide
CID 51084734
N-[(4-fluorophenyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 124053318
2-[3-[3-Methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 177377711
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3R)-3-hydroxy-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 177382109
6-[(4-Fluoro-4-methylpiperidin-1-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)-1,5-dihydroimidazo[1,5-a]pyridin-3-one
CID 177642976
2-[3-[4-Fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171530022
2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-1-ium-3-one
CID 171902328
3-[(4-Methyl-4H-1,2,4-triazol-3-YL)methyl]-N-phenylpiperidine-1-carboxamide
CID 110203886
3-[(4-Ethyl-4H-1,2,4-triazol-3-YL)methyl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 124053288

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166078761) is 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is Cn1cnnc1[C@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC(C)(F)CC4)cn3c2=O)c1)C1CCC1.
What is the InChIKey of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is TXRAYILGLWHPMV-VWLOTQADSA-N. The full InChI is InChI=1S/C29H32F4N6O/c1-28(30)9-11-37(12-10-28)15-19-13-23(29(31,32)33)24-17-38(27(40)39(24)16-19)22-8-4-7-21(14-22)25(20-5-3-6-20)26-35-34-18-36(26)2/h4,7-8,13-14,16-18,20,25H,3,5-6,9-12,15H2,1-2H3/t25-/m0/s1.
What are the key properties of 2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 556.61 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 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-triazol-3-yl)methyl]phenyl]-6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166078761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).