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

C27H31F3N6OS — CID 166079116

IUPAC2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[ethyl(ethylsulfanyl)amino]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCCSN(CC)Cc1cc(C(F)(F)F)c2cn(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)c(=O)n2c1
InChIInChI=1S/C27H31F3N6OS/c1-4-34(38-5-2)14-18-12-22(27(28,29)30)23-16-35(26(37)36(23)15-18)21-11-7-10-20(13-21)24(19-8-6-9-19)25-32-31-17-33(25)3/h7,10-13,15-17,19,24H,4-6,8-9,14H2,1-3H3/t24-/m1/s1
InChIKeySHDJAQRCZFSNOC-XMMPIXPASA-N
MW544.65 g/mol
LogP5.66
Rot. Bonds9

About 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[ethyl(ethylsulfanyl)amino]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-[[ethyl(ethylsulfanyl)amino]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166079116) has the molecular formula C27H31F3N6OS and a molecular weight of 544.65 g/mol. Its IUPAC name is 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[ethyl(ethylsulfanyl)amino]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-[[ethyl(ethylsulfanyl)amino]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID166079116
Molecular FormulaC27H31F3N6OS
Molecular Weight544.65 g/mol
Exact Mass544.22
IUPAC Name2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[ethyl(ethylsulfanyl)amino]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCCSN(CC)Cc1cc(C(F)(F)F)c2cn(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)c(=O)n2c1
InChIInChI=1S/C27H31F3N6OS/c1-4-34(38-5-2)14-18-12-22(27(28,29)30)23-16-35(26(37)36(23)15-18)21-11-7-10-20(13-21)24(19-8-6-9-19)25-32-31-17-33(25)3/h7,10-13,15-17,19,24H,4-6,8-9,14H2,1-3H3/t24-/m1/s1
InChIKeySHDJAQRCZFSNOC-XMMPIXPASA-N
XLogP5.66
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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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-[[ethyl(ethylsulfanyl)amino]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-[[ethyl(ethylsulfanyl)amino]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166079116) is 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[ethyl(ethylsulfanyl)amino]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-[[ethyl(ethylsulfanyl)amino]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-[[ethyl(ethylsulfanyl)amino]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is CCSN(CC)Cc1cc(C(F)(F)F)c2cn(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)c(=O)n2c1.
What is the InChIKey of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[ethyl(ethylsulfanyl)amino]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is SHDJAQRCZFSNOC-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31F3N6OS/c1-4-34(38-5-2)14-18-12-22(27(28,29)30)23-16-35(26(37)36(23)15-18)21-11-7-10-20(13-21)24(19-8-6-9-19)25-32-31-17-33(25)3/h7,10-13,15-17,19,24H,4-6,8-9,14H2,1-3H3/t24-/m1/s1.
What are the key properties of 2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[ethyl(ethylsulfanyl)amino]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-[[ethyl(ethylsulfanyl)amino]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 544.65 g/mol, XLogP of 5.66, 9 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-[[ethyl(ethylsulfanyl)amino]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166079116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).