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

C33H34FN5 — CID 145308584

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

2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-4-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline (PubChem CID 145308584) has the molecular formula C33H34FN5 and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-4-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline.

Molecular Properties

• Compound Name: 2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-4-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline
• PubChem CID: 145308584
• Molecular Formula: C33H34FN5
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.28
• IUPAC Name: 2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-4-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline
• SMILES: C=C/C(=C\C(=C/C)c1ccc(N)c(C(=C)c2nc3c(-c4ccc(F)cc4)cncc3[nH]2)c1)CN1CCCCC1
• InChI: InChI=1S/C33H34FN5/c1-4-23(21-39-15-7-6-8-16-39)17-24(5-2)26-11-14-30(35)28(18-26)22(3)33-37-31-20-36-19-29(32(31)38-33)25-9-12-27(34)13-10-25/h4-5,9-14,17-20H,1,3,6-8,15-16,21,35H2,2H3,(H,37,38)/b23-17+,24-5+
• InChIKey: FFVJFOFSRGWQIP-AAPLWDASSA-N
• XLogP: 7.41
• TPSA: 70.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
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 2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-4-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline?

The IUPAC name of 2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-4-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline (CID 145308584) is 2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-4-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline.

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

The canonical SMILES for 2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-4-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline is C=C/C(=C\C(=C/C)c1ccc(N)c(C(=C)c2nc3c(-c4ccc(F)cc4)cncc3[nH]2)c1)CN1CCCCC1.

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

The InChIKey is FFVJFOFSRGWQIP-AAPLWDASSA-N. The full InChI is InChI=1S/C33H34FN5/c1-4-23(21-39-15-7-6-8-16-39)17-24(5-2)26-11-14-30(35)28(18-26)22(3)33-37-31-20-36-19-29(32(31)38-33)25-9-12-27(34)13-10-25/h4-5,9-14,17-20H,1,3,6-8,15-16,21,35H2,2H3,(H,37,38)/b23-17+,24-5+.

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

2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-4-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline has a molecular weight of 519.67 g/mol, XLogP of 7.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-4-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline is sourced from PubChem (CID 145308584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).