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

C28H31F3N6OS — CID 166079433

IUPAC2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3-methylsulfanylpyrrolidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCSC1CCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc([C@H](c5nncn5C)C5CCC5)c4)c(=O)n3c2)C1
InChIInChI=1S/C28H31F3N6OS/c1-34-17-32-33-26(34)25(19-5-3-6-19)20-7-4-8-21(12-20)36-16-24-23(28(29,30)31)11-18(14-37(24)27(36)38)13-35-10-9-22(15-35)39-2/h4,7-8,11-12,14,16-17,19,22,25H,3,5-6,9-10,13,15H2,1-2H3/t22?,25-/m1/s1
InChIKeyHGOZSOGQZBYFNY-NRWPOFLRSA-N
MW556.66 g/mol
LogP5.11
Rot. Bonds7

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

2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3-methylsulfanylpyrrolidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166079433) has the molecular formula C28H31F3N6OS and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3-methylsulfanylpyrrolidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3-methylsulfanylpyrrolidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID166079433
Molecular FormulaC28H31F3N6OS
Molecular Weight556.66 g/mol
Exact Mass556.22
IUPAC Name2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3-methylsulfanylpyrrolidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCSC1CCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc([C@H](c5nncn5C)C5CCC5)c4)c(=O)n3c2)C1
InChIInChI=1S/C28H31F3N6OS/c1-34-17-32-33-26(34)25(19-5-3-6-19)20-7-4-8-21(12-20)36-16-24-23(28(29,30)31)11-18(14-37(24)27(36)38)13-35-10-9-22(15-35)39-2/h4,7-8,11-12,14,16-17,19,22,25H,3,5-6,9-10,13,15H2,1-2H3/t22?,25-/m1/s1
InChIKeyHGOZSOGQZBYFNY-NRWPOFLRSA-N
XLogP5.11
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3-methylsulfanylpyrrolidin-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-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3-methylsulfanylpyrrolidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3-methylsulfanylpyrrolidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166079433) is 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3-methylsulfanylpyrrolidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3-methylsulfanylpyrrolidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3-methylsulfanylpyrrolidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is CSC1CCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc([C@H](c5nncn5C)C5CCC5)c4)c(=O)n3c2)C1.
What is the InChIKey of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3-methylsulfanylpyrrolidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is HGOZSOGQZBYFNY-NRWPOFLRSA-N. The full InChI is InChI=1S/C28H31F3N6OS/c1-34-17-32-33-26(34)25(19-5-3-6-19)20-7-4-8-21(12-20)36-16-24-23(28(29,30)31)11-18(14-37(24)27(36)38)13-35-10-9-22(15-35)39-2/h4,7-8,11-12,14,16-17,19,22,25H,3,5-6,9-10,13,15H2,1-2H3/t22?,25-/m1/s1.
What are the key properties of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3-methylsulfanylpyrrolidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3-methylsulfanylpyrrolidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 556.66 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3-methylsulfanylpyrrolidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166079433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).