4-(3-chloro-4-fluorophenyl)-3-[2-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]-1H-imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one

C25H22ClFN6O4 — CID 122686684

About 4-(3-chloro-4-fluorophenyl)-3-[2-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]-1H-imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one

4-(3-chloro-4-fluorophenyl)-3-[2-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]-1H-imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one (PubChem CID 122686684) has the molecular formula C25H22ClFN6O4 and a molecular weight of 524.94 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-[2-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]-1H-imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 4-(3-chloro-4-fluorophenyl)-3-[2-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]-1H-imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one
• PubChem CID: 122686684
• Molecular Formula: C25H22ClFN6O4
• Molecular Weight: 524.94 g/mol
• Exact Mass: 524.14
• IUPAC Name: 4-(3-chloro-4-fluorophenyl)-3-[2-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]-1H-imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one
• SMILES: COc1ccc(CNCCc2nc3nccc(-c4noc(=O)n4-c4ccc(F)c(Cl)c4)c3[nH]2)c(OC)c1
• InChI: InChI=1S/C25H22ClFN6O4/c1-35-16-5-3-14(20(12-16)36-2)13-28-9-8-21-30-22-17(7-10-29-23(22)31-21)24-32-37-25(34)33(24)15-4-6-19(27)18(26)11-15/h3-7,10-12,28H,8-9,13H2,1-2H3,(H,29,30,31)
• InChIKey: MWURESBEIDFXNF-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 120.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.94
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[2-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]-1H-imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one?

The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[2-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]-1H-imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one (CID 122686684) is 4-(3-chloro-4-fluorophenyl)-3-[2-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]-1H-imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-[2-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]-1H-imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one?

The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-[2-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]-1H-imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one is COc1ccc(CNCCc2nc3nccc(-c4noc(=O)n4-c4ccc(F)c(Cl)c4)c3[nH]2)c(OC)c1.

What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-[2-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]-1H-imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one?

The InChIKey is MWURESBEIDFXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN6O4/c1-35-16-5-3-14(20(12-16)36-2)13-28-9-8-21-30-22-17(7-10-29-23(22)31-21)24-32-37-25(34)33(24)15-4-6-19(27)18(26)11-15/h3-7,10-12,28H,8-9,13H2,1-2H3,(H,29,30,31).

What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-[2-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]-1H-imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one?

4-(3-chloro-4-fluorophenyl)-3-[2-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]-1H-imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 524.94 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-fluorophenyl)-3-[2-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]-1H-imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 122686684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).