4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline

C33H32FN5 — CID 145308275

About 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline

4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline (PubChem CID 145308275) has the molecular formula C33H32FN5 and a molecular weight of 517.65 g/mol. Its IUPAC name is 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline.

Molecular Properties

• Compound Name: 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline
• PubChem CID: 145308275
• Molecular Formula: C33H32FN5
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.26
• IUPAC Name: 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline
• SMILES: C=C/C(=C\C(=C/C)c1ccc(N)c(C(=C)c2nc3c(-c4ccc(F)cc4)cncc3[nH]2)c1)NC(=C)C1CCC1
• InChI: InChI=1S/C33H32FN5/c1-5-22(16-27(6-2)37-21(4)23-8-7-9-23)25-12-15-30(35)28(17-25)20(3)33-38-31-19-36-18-29(32(31)39-33)24-10-13-26(34)14-11-24/h5-6,10-19,23,37H,2-4,7-9,35H2,1H3,(H,38,39)/b22-5+,27-16+
• InChIKey: OSBZOZBHXLPYID-QCODINICSA-N
• XLogP: 7.78
• TPSA: 79.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline?

The IUPAC name of 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline (CID 145308275) is 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline.

What is the SMILES notation for 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline?

The canonical SMILES for 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline is C=C/C(=C\C(=C/C)c1ccc(N)c(C(=C)c2nc3c(-c4ccc(F)cc4)cncc3[nH]2)c1)NC(=C)C1CCC1.

What is the InChIKey of 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline?

The InChIKey is OSBZOZBHXLPYID-QCODINICSA-N. The full InChI is InChI=1S/C33H32FN5/c1-5-22(16-27(6-2)37-21(4)23-8-7-9-23)25-12-15-30(35)28(17-25)20(3)33-38-31-19-36-18-29(32(31)39-33)24-10-13-26(34)14-11-24/h5-6,10-19,23,37H,2-4,7-9,35H2,1H3,(H,38,39)/b22-5+,27-16+.

What are the key properties of 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline?

4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline has a molecular weight of 517.65 g/mol, XLogP of 7.78, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline is sourced from PubChem (CID 145308275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).