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

C21H16BrF3N4O3 — CID 59377088

IUPAC3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-methylpropanoic acid
SMILESCc1cc(CC(C)C(=O)O)ccc1-c1noc(-c2cn3cc(C(F)(F)F)cc(Br)c3n2)n1
InChIInChI=1S/C21H16BrF3N4O3/c1-10-5-12(6-11(2)20(30)31)3-4-14(10)17-27-19(32-28-17)16-9-29-8-13(21(23,24)25)7-15(22)18(29)26-16/h3-5,7-9,11H,6H2,1-2H3,(H,30,31)
InChIKeyLMCCYYXFWMWZKR-UHFFFAOYSA-N
MW509.28 g/mol
LogP5.40
Rot. Bonds5

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

3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-methylpropanoic acid (PubChem CID 59377088) has the molecular formula C21H16BrF3N4O3 and a molecular weight of 509.28 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]-3-methylphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-methylpropanoic acid
PubChem CID59377088
Molecular FormulaC21H16BrF3N4O3
Molecular Weight509.28 g/mol
Exact Mass508.04
IUPAC Name3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-methylpropanoic acid
SMILESCc1cc(CC(C)C(=O)O)ccc1-c1noc(-c2cn3cc(C(F)(F)F)cc(Br)c3n2)n1
InChIInChI=1S/C21H16BrF3N4O3/c1-10-5-12(6-11(2)20(30)31)3-4-14(10)17-27-19(32-28-17)16-9-29-8-13(21(23,24)25)7-15(22)18(29)26-16/h3-5,7-9,11H,6H2,1-2H3,(H,30,31)
InChIKeyLMCCYYXFWMWZKR-UHFFFAOYSA-N
XLogP5.40
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.28
LogP ≤ 55.40
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]-3-methylphenyl]-2-methylpropanoic 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]-3-methylphenyl]-2-methylpropanoic 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]-3-methylphenyl]-2-methylpropanoic acid (CID 59377088) is 3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-methylpropanoic 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]-3-methylphenyl]-2-methylpropanoic 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]-3-methylphenyl]-2-methylpropanoic acid is Cc1cc(CC(C)C(=O)O)ccc1-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]-3-methylphenyl]-2-methylpropanoic acid?
The InChIKey is LMCCYYXFWMWZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF3N4O3/c1-10-5-12(6-11(2)20(30)31)3-4-14(10)17-27-19(32-28-17)16-9-29-8-13(21(23,24)25)7-15(22)18(29)26-16/h3-5,7-9,11H,6H2,1-2H3,(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]-3-methylphenyl]-2-methylpropanoic acid?
3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]-2-methylpropanoic acid has a molecular weight of 509.28 g/mol, XLogP of 5.40, 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]-3-methylphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 59377088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).