3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]propanoic acid

C27H35F3N6O3 — CID 166079970

IUPAC3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cc(C(F)(F)F)c2cn(C3CCCC([C@H](c4nncn4C)C4CCC4)C3)c(=O)n2c1
InChIInChI=1S/C27H35F3N6O3/c1-33(10-9-23(37)38)13-17-11-21(27(28,29)30)22-15-35(26(39)36(22)14-17)20-8-4-7-19(12-20)24(18-5-3-6-18)25-32-31-16-34(25)2/h11,14-16,18-20,24H,3-10,12-13H2,1-2H3,(H,37,38)/t19?,20?,24-/m1/s1
InChIKeyUJNUJZJDFBRTNW-ZSHKSDETSA-N
MW548.61 g/mol
LogP4.47
Rot. Bonds9

About 3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]propanoic acid

3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]propanoic acid (PubChem CID 166079970) has the molecular formula C27H35F3N6O3 and a molecular weight of 548.61 g/mol. Its IUPAC name is 3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]propanoic acid
PubChem CID166079970
Molecular FormulaC27H35F3N6O3
Molecular Weight548.61 g/mol
Exact Mass548.27
IUPAC Name3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cc(C(F)(F)F)c2cn(C3CCCC([C@H](c4nncn4C)C4CCC4)C3)c(=O)n2c1
InChIInChI=1S/C27H35F3N6O3/c1-33(10-9-23(37)38)13-17-11-21(27(28,29)30)22-15-35(26(39)36(22)14-17)20-8-4-7-19(12-20)24(18-5-3-6-18)25-32-31-16-34(25)2/h11,14-16,18-20,24H,3-10,12-13H2,1-2H3,(H,37,38)/t19?,20?,24-/m1/s1
InChIKeyUJNUJZJDFBRTNW-ZSHKSDETSA-N
XLogP4.47
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]propanoic acid (CID 166079970) is 3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1cc(C(F)(F)F)c2cn(C3CCCC([C@H](c4nncn4C)C4CCC4)C3)c(=O)n2c1.
What is the InChIKey of 3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]propanoic acid?
The InChIKey is UJNUJZJDFBRTNW-ZSHKSDETSA-N. The full InChI is InChI=1S/C27H35F3N6O3/c1-33(10-9-23(37)38)13-17-11-21(27(28,29)30)22-15-35(26(39)36(22)14-17)20-8-4-7-19(12-20)24(18-5-3-6-18)25-32-31-16-34(25)2/h11,14-16,18-20,24H,3-10,12-13H2,1-2H3,(H,37,38)/t19?,20?,24-/m1/s1.
What are the key properties of 3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]propanoic acid?
3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]propanoic acid has a molecular weight of 548.61 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 166079970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).