3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pentan-3-ylphosphonic acid

C21H17Cl3F3N4O5P — CID 87513838

About 3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pentan-3-ylphosphonic acid

3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pentan-3-ylphosphonic acid (PubChem CID 87513838) has the molecular formula C21H17Cl3F3N4O5P and a molecular weight of 599.72 g/mol. Its IUPAC name is 3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pentan-3-ylphosphonic acid.

Molecular Properties

• Compound Name: 3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pentan-3-ylphosphonic acid
• PubChem CID: 87513838
• Molecular Formula: C21H17Cl3F3N4O5P
• Molecular Weight: 599.72 g/mol
• Exact Mass: 598.00
• IUPAC Name: 3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pentan-3-ylphosphonic acid
• SMILES: CCC(CC)(Oc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)cc1Cl)P(=O)(O)O
• InChI: InChI=1S/C21H17Cl3F3N4O5P/c1-3-20(4-2,37(32,33)34)35-16-7-12(22)11(6-13(16)23)17-29-19(36-30-17)15-9-31-8-10(21(25,26)27)5-14(24)18(31)28-15/h5-9H,3-4H2,1-2H3,(H2,32,33,34)
• InChIKey: SEXTXVIUIHFQBE-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pentan-3-ylphosphonic acid (CID 87513838) is 3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pentan-3-ylphosphonic acid.

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

The canonical SMILES for 3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pentan-3-ylphosphonic acid is CCC(CC)(Oc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)cc1Cl)P(=O)(O)O.

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

The InChIKey is SEXTXVIUIHFQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3F3N4O5P/c1-3-20(4-2,37(32,33)34)35-16-7-12(22)11(6-13(16)23)17-29-19(36-30-17)15-9-31-8-10(21(25,26)27)5-14(24)18(31)28-15/h5-9H,3-4H2,1-2H3,(H2,32,33,34).

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

3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pentan-3-ylphosphonic acid has a molecular weight of 599.72 g/mol, XLogP of 7.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pentan-3-ylphosphonic acid is sourced from PubChem (CID 87513838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).