2-[7-[4-(3-chloro-4-fluorophenyl)-5H-1,2,4-oxadiazol-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine

C25H24ClFN6O3 — CID 122704159

About 2-[7-[4-(3-chloro-4-fluorophenyl)-5H-1,2,4-oxadiazol-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine

2-[7-[4-(3-chloro-4-fluorophenyl)-5H-1,2,4-oxadiazol-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine (PubChem CID 122704159) has the molecular formula C25H24ClFN6O3 and a molecular weight of 510.96 g/mol. Its IUPAC name is 2-[7-[4-(3-chloro-4-fluorophenyl)-5H-1,2,4-oxadiazol-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine.

Molecular Properties

• Compound Name: 2-[7-[4-(3-chloro-4-fluorophenyl)-5H-1,2,4-oxadiazol-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine
• PubChem CID: 122704159
• Molecular Formula: C25H24ClFN6O3
• Molecular Weight: 510.96 g/mol
• Exact Mass: 510.16
• IUPAC Name: 2-[7-[4-(3-chloro-4-fluorophenyl)-5H-1,2,4-oxadiazol-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine
• SMILES: COc1ccc(CNCCc2nc3nccc(C4=NOCN4c4ccc(F)c(Cl)c4)c3[nH]2)c(OC)c1
• InChI: InChI=1S/C25H24ClFN6O3/c1-34-17-5-3-15(21(12-17)35-2)13-28-9-8-22-30-23-18(7-10-29-24(23)31-22)25-32-36-14-33(25)16-4-6-20(27)19(26)11-16/h3-7,10-12,28H,8-9,13-14H2,1-2H3,(H,29,30,31)
• InChIKey: YNOVGEGATHDERM-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 96.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.96
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[7-[4-(3-chloro-4-fluorophenyl)-5H-1,2,4-oxadiazol-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine (CID 122704159) is 2-[7-[4-(3-chloro-4-fluorophenyl)-5H-1,2,4-oxadiazol-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine.

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

The canonical SMILES for 2-[7-[4-(3-chloro-4-fluorophenyl)-5H-1,2,4-oxadiazol-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine is COc1ccc(CNCCc2nc3nccc(C4=NOCN4c4ccc(F)c(Cl)c4)c3[nH]2)c(OC)c1.

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

The InChIKey is YNOVGEGATHDERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O3/c1-34-17-5-3-15(21(12-17)35-2)13-28-9-8-22-30-23-18(7-10-29-24(23)31-22)25-32-36-14-33(25)16-4-6-20(27)19(26)11-16/h3-7,10-12,28H,8-9,13-14H2,1-2H3,(H,29,30,31).

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

2-[7-[4-(3-chloro-4-fluorophenyl)-5H-1,2,4-oxadiazol-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine has a molecular weight of 510.96 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-(3-chloro-4-fluorophenyl)-5H-1,2,4-oxadiazol-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 122704159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).