3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2-chloro-5-methylphenyl]propanoic acid

C20H13BrClF3N4O3 — CID 59377013

IUPAC3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2-chloro-5-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)c(Cl)cc1-c1noc(-c2cn3cc(C(F)(F)F)cc(Br)c3n2)n1
InChIInChI=1S/C20H13BrClF3N4O3/c1-9-4-10(2-3-16(30)31)14(22)6-12(9)17-27-19(32-28-17)15-8-29-7-11(20(23,24)25)5-13(21)18(29)26-15/h4-8H,2-3H2,1H3,(H,30,31)
InChIKeyYYGHLTJXQXDFME-UHFFFAOYSA-N
MW529.70 g/mol
LogP5.81
Rot. Bonds5

About 3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2-chloro-5-methylphenyl]propanoic acid

3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2-chloro-5-methylphenyl]propanoic acid (PubChem CID 59377013) has the molecular formula C20H13BrClF3N4O3 and a molecular weight of 529.70 g/mol. Its IUPAC name is 3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2-chloro-5-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2-chloro-5-methylphenyl]propanoic acid
PubChem CID59377013
Molecular FormulaC20H13BrClF3N4O3
Molecular Weight529.70 g/mol
Exact Mass527.98
IUPAC Name3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2-chloro-5-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)c(Cl)cc1-c1noc(-c2cn3cc(C(F)(F)F)cc(Br)c3n2)n1
InChIInChI=1S/C20H13BrClF3N4O3/c1-9-4-10(2-3-16(30)31)14(22)6-12(9)17-27-19(32-28-17)15-8-29-7-11(20(23,24)25)5-13(21)18(29)26-15/h4-8H,2-3H2,1H3,(H,30,31)
InChIKeyYYGHLTJXQXDFME-UHFFFAOYSA-N
XLogP5.81
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.70
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2-chloro-5-methylphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2-chloro-5-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2-chloro-5-methylphenyl]propanoic acid (CID 59377013) is 3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2-chloro-5-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2-chloro-5-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2-chloro-5-methylphenyl]propanoic acid is Cc1cc(CCC(=O)O)c(Cl)cc1-c1noc(-c2cn3cc(C(F)(F)F)cc(Br)c3n2)n1.
What is the InChIKey of 3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2-chloro-5-methylphenyl]propanoic acid?
The InChIKey is YYGHLTJXQXDFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClF3N4O3/c1-9-4-10(2-3-16(30)31)14(22)6-12(9)17-27-19(32-28-17)15-8-29-7-11(20(23,24)25)5-13(21)18(29)26-15/h4-8H,2-3H2,1H3,(H,30,31).
What are the key properties of 3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2-chloro-5-methylphenyl]propanoic acid?
3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2-chloro-5-methylphenyl]propanoic acid has a molecular weight of 529.70 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2-chloro-5-methylphenyl]propanoic acid is sourced from PubChem (CID 59377013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).