2-[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1-methylsulfonylimidazo[4,5-b]pyridin-2-yl]ethyl methanesulfonate

C18H15ClFN5O7S2 — CID 122687579

About 2-[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1-methylsulfonylimidazo[4,5-b]pyridin-2-yl]ethyl methanesulfonate

2-[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1-methylsulfonylimidazo[4,5-b]pyridin-2-yl]ethyl methanesulfonate (PubChem CID 122687579) has the molecular formula C18H15ClFN5O7S2 and a molecular weight of 531.93 g/mol. Its IUPAC name is 2-[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1-methylsulfonylimidazo[4,5-b]pyridin-2-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1-methylsulfonylimidazo[4,5-b]pyridin-2-yl]ethyl methanesulfonate
• PubChem CID: 122687579
• Molecular Formula: C18H15ClFN5O7S2
• Molecular Weight: 531.93 g/mol
• Exact Mass: 531.01
• IUPAC Name: 2-[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1-methylsulfonylimidazo[4,5-b]pyridin-2-yl]ethyl methanesulfonate
• SMILES: CS(=O)(=O)OCCc1nc2nccc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c2n1S(C)(=O)=O
• InChI: InChI=1S/C18H15ClFN5O7S2/c1-33(27,28)25-14(6-8-31-34(2,29)30)22-16-15(25)11(5-7-21-16)17-23-32-18(26)24(17)10-3-4-13(20)12(19)9-10/h3-5,7,9H,6,8H2,1-2H3
• InChIKey: BVAHBDDLNOQHQH-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 156.25 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.93
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1-methylsulfonylimidazo[4,5-b]pyridin-2-yl]ethyl methanesulfonate?

The IUPAC name of 2-[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1-methylsulfonylimidazo[4,5-b]pyridin-2-yl]ethyl methanesulfonate (CID 122687579) is 2-[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1-methylsulfonylimidazo[4,5-b]pyridin-2-yl]ethyl methanesulfonate.

What is the SMILES notation for 2-[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1-methylsulfonylimidazo[4,5-b]pyridin-2-yl]ethyl methanesulfonate?

The canonical SMILES for 2-[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1-methylsulfonylimidazo[4,5-b]pyridin-2-yl]ethyl methanesulfonate is CS(=O)(=O)OCCc1nc2nccc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c2n1S(C)(=O)=O.

What is the InChIKey of 2-[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1-methylsulfonylimidazo[4,5-b]pyridin-2-yl]ethyl methanesulfonate?

The InChIKey is BVAHBDDLNOQHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5O7S2/c1-33(27,28)25-14(6-8-31-34(2,29)30)22-16-15(25)11(5-7-21-16)17-23-32-18(26)24(17)10-3-4-13(20)12(19)9-10/h3-5,7,9H,6,8H2,1-2H3.

What are the key properties of 2-[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1-methylsulfonylimidazo[4,5-b]pyridin-2-yl]ethyl methanesulfonate?

2-[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1-methylsulfonylimidazo[4,5-b]pyridin-2-yl]ethyl methanesulfonate has a molecular weight of 531.93 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1-methylsulfonylimidazo[4,5-b]pyridin-2-yl]ethyl methanesulfonate is sourced from PubChem (CID 122687579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).