3-[5-chloro-2-fluoro-4-[5-(6-iodo-5-methylimidazo[1,2-a]pyridin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

C19H13ClFIN4O3 — CID 57461209

About 3-[5-chloro-2-fluoro-4-[5-(6-iodo-5-methylimidazo[1,2-a]pyridin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

3-[5-chloro-2-fluoro-4-[5-(6-iodo-5-methylimidazo[1,2-a]pyridin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 57461209) has the molecular formula C19H13ClFIN4O3 and a molecular weight of 526.69 g/mol. Its IUPAC name is 3-[5-chloro-2-fluoro-4-[5-(6-iodo-5-methylimidazo[1,2-a]pyridin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-2-fluoro-4-[5-(6-iodo-5-methylimidazo[1,2-a]pyridin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• PubChem CID: 57461209
• Molecular Formula: C19H13ClFIN4O3
• Molecular Weight: 526.69 g/mol
• Exact Mass: 525.97
• IUPAC Name: 3-[5-chloro-2-fluoro-4-[5-(6-iodo-5-methylimidazo[1,2-a]pyridin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• SMILES: Cc1c(I)ccc2nc(-c3nc(-c4cc(F)c(CCC(=O)O)cc4Cl)no3)cn12
• InChI: InChI=1S/C19H13ClFIN4O3/c1-9-14(22)3-4-16-23-15(8-26(9)16)19-24-18(25-29-19)11-7-13(21)10(6-12(11)20)2-5-17(27)28/h3-4,6-8H,2,5H2,1H3,(H,27,28)
• InChIKey: IQKSVAKFYOFBAJ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 93.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-fluoro-4-[5-(6-iodo-5-methylimidazo[1,2-a]pyridin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The IUPAC name of 3-[5-chloro-2-fluoro-4-[5-(6-iodo-5-methylimidazo[1,2-a]pyridin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 57461209) is 3-[5-chloro-2-fluoro-4-[5-(6-iodo-5-methylimidazo[1,2-a]pyridin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

What is the SMILES notation for 3-[5-chloro-2-fluoro-4-[5-(6-iodo-5-methylimidazo[1,2-a]pyridin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The canonical SMILES for 3-[5-chloro-2-fluoro-4-[5-(6-iodo-5-methylimidazo[1,2-a]pyridin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is Cc1c(I)ccc2nc(-c3nc(-c4cc(F)c(CCC(=O)O)cc4Cl)no3)cn12.

What is the InChIKey of 3-[5-chloro-2-fluoro-4-[5-(6-iodo-5-methylimidazo[1,2-a]pyridin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The InChIKey is IQKSVAKFYOFBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFIN4O3/c1-9-14(22)3-4-16-23-15(8-26(9)16)19-24-18(25-29-19)11-7-13(21)10(6-12(11)20)2-5-17(27)28/h3-4,6-8H,2,5H2,1H3,(H,27,28).

What are the key properties of 3-[5-chloro-2-fluoro-4-[5-(6-iodo-5-methylimidazo[1,2-a]pyridin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

3-[5-chloro-2-fluoro-4-[5-(6-iodo-5-methylimidazo[1,2-a]pyridin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 526.69 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-fluoro-4-[5-(6-iodo-5-methylimidazo[1,2-a]pyridin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 57461209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).