methyl (3R)-3-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate

C29H31F3N6O3 — CID 166078821

IUPACmethyl (3R)-3-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](c2cc(C(F)(F)F)c3cn(-c4cccc([C@H](c5nncn5C)C5CCC5)c4)c(=O)n3c2)C1
InChIInChI=1S/C29H31F3N6O3/c1-35-17-33-34-26(35)25(18-6-3-7-18)19-8-4-10-22(12-19)37-16-24-23(29(30,31)32)13-21(15-38(24)27(37)39)20-9-5-11-36(14-20)28(40)41-2/h4,8,10,12-13,15-18,20,25H,3,5-7,9,11,14H2,1-2H3/t20-,25+/m0/s1
InChIKeyVWEHSLOWPMIDLK-NBGIEHNGSA-N
MW568.60 g/mol
LogP5.12
Rot. Bonds5

About methyl (3R)-3-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate

methyl (3R)-3-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate (PubChem CID 166078821) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is methyl (3R)-3-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate
PubChem CID166078821
Molecular FormulaC29H31F3N6O3
Molecular Weight568.60 g/mol
Exact Mass568.24
IUPAC Namemethyl (3R)-3-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](c2cc(C(F)(F)F)c3cn(-c4cccc([C@H](c5nncn5C)C5CCC5)c4)c(=O)n3c2)C1
InChIInChI=1S/C29H31F3N6O3/c1-35-17-33-34-26(35)25(18-6-3-7-18)19-8-4-10-22(12-19)37-16-24-23(29(30,31)32)13-21(15-38(24)27(37)39)20-9-5-11-36(14-20)28(40)41-2/h4,8,10,12-13,15-18,20,25H,3,5-7,9,11,14H2,1-2H3/t20-,25+/m0/s1
InChIKeyVWEHSLOWPMIDLK-NBGIEHNGSA-N
XLogP5.12
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (3R)-3-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate 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
Cbl-b-IN-12
CID 166079710
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
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-[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-Ethyl-4H-1,2,4-triazol-3-YL)methyl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 124053288
4-{[4-(Cyclopropylmethyl)-4H-1,2,4-triazol-3-YL]methyl}-N-(3-methylphenyl)piperidine-1-carboxamide
CID 124072719
1-acetyl-4-{1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}piperidine
CID 72907636
(3R)-1-methyl-3-[2-[2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]piperidine
CID 97118109

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate?
The IUPAC name of methyl (3R)-3-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate (CID 166078821) is methyl (3R)-3-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3R)-3-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl (3R)-3-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate is COC(=O)N1CCC[C@H](c2cc(C(F)(F)F)c3cn(-c4cccc([C@H](c5nncn5C)C5CCC5)c4)c(=O)n3c2)C1.
What is the InChIKey of methyl (3R)-3-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate?
The InChIKey is VWEHSLOWPMIDLK-NBGIEHNGSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-35-17-33-34-26(35)25(18-6-3-7-18)19-8-4-10-22(12-19)37-16-24-23(29(30,31)32)13-21(15-38(24)27(37)39)20-9-5-11-36(14-20)28(40)41-2/h4,8,10,12-13,15-18,20,25H,3,5-7,9,11,14H2,1-2H3/t20-,25+/m0/s1.
What are the key properties of methyl (3R)-3-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate?
methyl (3R)-3-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate has a molecular weight of 568.60 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166078821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).