5-[(2Z,4E)-6-acetamido-2-ethenyl-5-methylhexa-2,4-dienyl]-N-[[5-[(Z)-but-2-en-2-yl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide

C30H36FN3O2 — CID 144881417

About 5-[(2Z,4E)-6-acetamido-2-ethenyl-5-methylhexa-2,4-dienyl]-N-[[5-[(Z)-but-2-en-2-yl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide

5-[(2Z,4E)-6-acetamido-2-ethenyl-5-methylhexa-2,4-dienyl]-N-[[5-[(Z)-but-2-en-2-yl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide (PubChem CID 144881417) has the molecular formula C30H36FN3O2 and a molecular weight of 489.64 g/mol. Its IUPAC name is 5-[(2Z,4E)-6-acetamido-2-ethenyl-5-methylhexa-2,4-dienyl]-N-[[5-[(Z)-but-2-en-2-yl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2Z,4E)-6-acetamido-2-ethenyl-5-methylhexa-2,4-dienyl]-N-[[5-[(Z)-but-2-en-2-yl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 144881417
• Molecular Formula: C30H36FN3O2
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.28
• IUPAC Name: 5-[(2Z,4E)-6-acetamido-2-ethenyl-5-methylhexa-2,4-dienyl]-N-[[5-[(Z)-but-2-en-2-yl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide
• SMILES: C=C/C(=C\C=C(/C)CNC(C)=O)Cc1cncc(C(=O)NCc2cc(/C(C)=C\C)c(CC)cc2F)c1
• InChI: InChI=1S/C30H36FN3O2/c1-7-21(5)28-14-26(29(31)15-25(28)9-3)19-34-30(36)27-13-24(17-32-18-27)12-23(8-2)11-10-20(4)16-33-22(6)35/h7-8,10-11,13-15,17-18H,2,9,12,16,19H2,1,3-6H3,(H,33,35)(H,34,36)/b20-10+,21-7-,23-11+
• InChIKey: DBLZKFFOLRJGGJ-AAPXYTIWSA-N
• XLogP: 5.87
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2Z,4E)-6-acetamido-2-ethenyl-5-methylhexa-2,4-dienyl]-N-[[5-[(Z)-but-2-en-2-yl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide?

The IUPAC name of 5-[(2Z,4E)-6-acetamido-2-ethenyl-5-methylhexa-2,4-dienyl]-N-[[5-[(Z)-but-2-en-2-yl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide (CID 144881417) is 5-[(2Z,4E)-6-acetamido-2-ethenyl-5-methylhexa-2,4-dienyl]-N-[[5-[(Z)-but-2-en-2-yl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-[(2Z,4E)-6-acetamido-2-ethenyl-5-methylhexa-2,4-dienyl]-N-[[5-[(Z)-but-2-en-2-yl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide?

The canonical SMILES for 5-[(2Z,4E)-6-acetamido-2-ethenyl-5-methylhexa-2,4-dienyl]-N-[[5-[(Z)-but-2-en-2-yl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide is C=C/C(=C\C=C(/C)CNC(C)=O)Cc1cncc(C(=O)NCc2cc(/C(C)=C\C)c(CC)cc2F)c1.

What is the InChIKey of 5-[(2Z,4E)-6-acetamido-2-ethenyl-5-methylhexa-2,4-dienyl]-N-[[5-[(Z)-but-2-en-2-yl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide?

The InChIKey is DBLZKFFOLRJGGJ-AAPXYTIWSA-N. The full InChI is InChI=1S/C30H36FN3O2/c1-7-21(5)28-14-26(29(31)15-25(28)9-3)19-34-30(36)27-13-24(17-32-18-27)12-23(8-2)11-10-20(4)16-33-22(6)35/h7-8,10-11,13-15,17-18H,2,9,12,16,19H2,1,3-6H3,(H,33,35)(H,34,36)/b20-10+,21-7-,23-11+.

What are the key properties of 5-[(2Z,4E)-6-acetamido-2-ethenyl-5-methylhexa-2,4-dienyl]-N-[[5-[(Z)-but-2-en-2-yl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide?

5-[(2Z,4E)-6-acetamido-2-ethenyl-5-methylhexa-2,4-dienyl]-N-[[5-[(Z)-but-2-en-2-yl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide has a molecular weight of 489.64 g/mol, XLogP of 5.87, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2Z,4E)-6-acetamido-2-ethenyl-5-methylhexa-2,4-dienyl]-N-[[5-[(Z)-but-2-en-2-yl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 144881417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).