methyl 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]methyl-methylamino]propanoate

C28H31F3N6O3 — CID 166080291

IUPACmethyl 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]methyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)Cc1cc(C(F)(F)F)c2cn(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)c(=O)n2c1
InChIInChI=1S/C28H31F3N6O3/c1-34(11-10-24(38)40-3)14-18-12-22(28(29,30)31)23-16-36(27(39)37(23)15-18)21-9-5-8-20(13-21)25(19-6-4-7-19)26-33-32-17-35(26)2/h5,8-9,12-13,15-17,19,25H,4,6-7,10-11,14H2,1-3H3/t25-/m1/s1
InChIKeyLAUFDTJTIXKYGS-RUZDIDTESA-N
MW556.59 g/mol
LogP4.16
Rot. Bonds9

About methyl 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]methyl-methylamino]propanoate

methyl 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]methyl-methylamino]propanoate (PubChem CID 166080291) has the molecular formula C28H31F3N6O3 and a molecular weight of 556.59 g/mol. Its IUPAC name is methyl 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]methyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 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]methyl-methylamino]propanoate
PubChem CID166080291
Molecular FormulaC28H31F3N6O3
Molecular Weight556.59 g/mol
Exact Mass556.24
IUPAC Namemethyl 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]methyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)Cc1cc(C(F)(F)F)c2cn(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)c(=O)n2c1
InChIInChI=1S/C28H31F3N6O3/c1-34(11-10-24(38)40-3)14-18-12-22(28(29,30)31)23-16-36(27(39)37(23)15-18)21-9-5-8-20(13-21)25(19-6-4-7-19)26-33-32-17-35(26)2/h5,8-9,12-13,15-17,19,25H,4,6-7,10-11,14H2,1-3H3/t25-/m1/s1
InChIKeyLAUFDTJTIXKYGS-RUZDIDTESA-N
XLogP4.16
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 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]methyl-methylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]methyl-methylamino]propanoate?
The IUPAC name of methyl 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]methyl-methylamino]propanoate (CID 166080291) is methyl 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]methyl-methylamino]propanoate.
What is the SMILES notation for methyl 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]methyl-methylamino]propanoate?
The canonical SMILES for methyl 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]methyl-methylamino]propanoate is COC(=O)CCN(C)Cc1cc(C(F)(F)F)c2cn(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)c(=O)n2c1.
What is the InChIKey of methyl 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]methyl-methylamino]propanoate?
The InChIKey is LAUFDTJTIXKYGS-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31F3N6O3/c1-34(11-10-24(38)40-3)14-18-12-22(28(29,30)31)23-16-36(27(39)37(23)15-18)21-9-5-8-20(13-21)25(19-6-4-7-19)26-33-32-17-35(26)2/h5,8-9,12-13,15-17,19,25H,4,6-7,10-11,14H2,1-3H3/t25-/m1/s1.
What are the key properties of methyl 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]methyl-methylamino]propanoate?
methyl 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]methyl-methylamino]propanoate has a molecular weight of 556.59 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]methyl-methylamino]propanoate is sourced from PubChem (CID 166080291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).