3-[(E)-2-[4-(2-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]ethenyl]-8a-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]oxadiazolo[4,5-a]pyridine

C25H23ClF2N4O2 — CID 25129580

About 3-[(E)-2-[4-(2-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]ethenyl]-8a-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]oxadiazolo[4,5-a]pyridine

3-[(E)-2-[4-(2-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]ethenyl]-8a-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]oxadiazolo[4,5-a]pyridine (PubChem CID 25129580) has the molecular formula C25H23ClF2N4O2 and a molecular weight of 484.93 g/mol. Its IUPAC name is 3-[(E)-2-[4-(2-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]ethenyl]-8a-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]oxadiazolo[4,5-a]pyridine.

Molecular Properties

• Compound Name: 3-[(E)-2-[4-(2-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]ethenyl]-8a-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]oxadiazolo[4,5-a]pyridine
• PubChem CID: 25129580
• Molecular Formula: C25H23ClF2N4O2
• Molecular Weight: 484.93 g/mol
• Exact Mass: 484.15
• IUPAC Name: 3-[(E)-2-[4-(2-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]ethenyl]-8a-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]oxadiazolo[4,5-a]pyridine
• SMILES: COc1cc(/C=C/C2=NOC3(c4cc(F)cc(F)c4)CCCCN23)ccc1-n1cc(C)nc1Cl
• InChI: InChI=1S/C25H23ClF2N4O2/c1-16-15-31(24(26)29-16)21-7-5-17(11-22(21)33-2)6-8-23-30-34-25(9-3-4-10-32(23)25)18-12-19(27)14-20(28)13-18/h5-8,11-15H,3-4,9-10H2,1-2H3/b8-6+
• InChIKey: JCZXJKFNWGDYOU-SOFGYWHQSA-N
• XLogP: 5.82
• TPSA: 51.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.93
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[4-(2-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]ethenyl]-8a-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]oxadiazolo[4,5-a]pyridine?

The IUPAC name of 3-[(E)-2-[4-(2-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]ethenyl]-8a-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]oxadiazolo[4,5-a]pyridine (CID 25129580) is 3-[(E)-2-[4-(2-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]ethenyl]-8a-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]oxadiazolo[4,5-a]pyridine.

What is the SMILES notation for 3-[(E)-2-[4-(2-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]ethenyl]-8a-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]oxadiazolo[4,5-a]pyridine?

The canonical SMILES for 3-[(E)-2-[4-(2-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]ethenyl]-8a-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]oxadiazolo[4,5-a]pyridine is COc1cc(/C=C/C2=NOC3(c4cc(F)cc(F)c4)CCCCN23)ccc1-n1cc(C)nc1Cl.

What is the InChIKey of 3-[(E)-2-[4-(2-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]ethenyl]-8a-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]oxadiazolo[4,5-a]pyridine?

The InChIKey is JCZXJKFNWGDYOU-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H23ClF2N4O2/c1-16-15-31(24(26)29-16)21-7-5-17(11-22(21)33-2)6-8-23-30-34-25(9-3-4-10-32(23)25)18-12-19(27)14-20(28)13-18/h5-8,11-15H,3-4,9-10H2,1-2H3/b8-6+.

What are the key properties of 3-[(E)-2-[4-(2-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]ethenyl]-8a-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]oxadiazolo[4,5-a]pyridine?

3-[(E)-2-[4-(2-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]ethenyl]-8a-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]oxadiazolo[4,5-a]pyridine has a molecular weight of 484.93 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[4-(2-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]ethenyl]-8a-(3,5-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]oxadiazolo[4,5-a]pyridine is sourced from PubChem (CID 25129580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).