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

C20H13Cl2F3N4O3 — CID 70881367

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

3-[5-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]propanoic acid (PubChem CID 70881367) has the molecular formula C20H13Cl2F3N4O3 and a molecular weight of 485.25 g/mol. Its IUPAC name is 3-[5-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]propanoic acid
• PubChem CID: 70881367
• Molecular Formula: C20H13Cl2F3N4O3
• Molecular Weight: 485.25 g/mol
• Exact Mass: 484.03
• IUPAC Name: 3-[5-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]propanoic acid
• SMILES: CC(F)(F)c1cc(Cl)c2nc(-c3nnc(-c4cc(F)c(CCC(=O)O)cc4Cl)o3)cn2c1
• InChI: InChI=1S/C20H13Cl2F3N4O3/c1-20(24,25)10-5-13(22)17-26-15(8-29(17)7-10)19-28-27-18(32-19)11-6-14(23)9(4-12(11)21)2-3-16(30)31/h4-8H,2-3H2,1H3,(H,30,31)
• InChIKey: LDQKGIANCAPXJM-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 93.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.25
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[5-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]propanoic acid (CID 70881367) is 3-[5-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]propanoic acid.

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

The canonical SMILES for 3-[5-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]propanoic acid is CC(F)(F)c1cc(Cl)c2nc(-c3nnc(-c4cc(F)c(CCC(=O)O)cc4Cl)o3)cn2c1.

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

The InChIKey is LDQKGIANCAPXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N4O3/c1-20(24,25)10-5-13(22)17-26-15(8-29(17)7-10)19-28-27-18(32-19)11-6-14(23)9(4-12(11)21)2-3-16(30)31/h4-8H,2-3H2,1H3,(H,30,31).

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

3-[5-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]propanoic acid has a molecular weight of 485.25 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 70881367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).