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

C20H13Cl2F3N4O3 — CID 46234051

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

3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]butanoic acid (PubChem CID 46234051) has the molecular formula C20H13Cl2F3N4O3 and a molecular weight of 485.25 g/mol. Its IUPAC name is 3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]butanoic acid
• PubChem CID: 46234051
• Molecular Formula: C20H13Cl2F3N4O3
• Molecular Weight: 485.25 g/mol
• Exact Mass: 484.03
• IUPAC Name: 3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]butanoic acid
• SMILES: CC(CC(=O)O)c1ccc(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)c(Cl)c1
• InChI: InChI=1S/C20H13Cl2F3N4O3/c1-9(4-16(30)31)10-2-3-12(13(21)5-10)17-27-19(32-28-17)15-8-29-7-11(20(23,24)25)6-14(22)18(29)26-15/h2-3,5-9H,4H2,1H3,(H,30,31)
• InChIKey: MGOXDKJPVQMXNG-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 93.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.25
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]butanoic acid?

The IUPAC name of 3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]butanoic acid (CID 46234051) is 3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]butanoic acid.

What is the SMILES notation for 3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]butanoic acid?

The canonical SMILES for 3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]butanoic acid is CC(CC(=O)O)c1ccc(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)c(Cl)c1.

What is the InChIKey of 3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]butanoic acid?

The InChIKey is MGOXDKJPVQMXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N4O3/c1-9(4-16(30)31)10-2-3-12(13(21)5-10)17-27-19(32-28-17)15-8-29-7-11(20(23,24)25)6-14(22)18(29)26-15/h2-3,5-9H,4H2,1H3,(H,30,31).

What are the key properties of 3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]butanoic acid?

3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]butanoic acid has a molecular weight of 485.25 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]butanoic acid is sourced from PubChem (CID 46234051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).