(5E)-5-[(2E)-3-ethenyl-4-[ethenyl(methyl)amino]penta-2,4-dienylidene]-N-[1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]propyl]-4H-pyridin-2-amine

C27H41FN4 — CID 166954803

About (5E)-5-[(2E)-3-ethenyl-4-[ethenyl(methyl)amino]penta-2,4-dienylidene]-N-[1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]propyl]-4H-pyridin-2-amine

(5E)-5-[(2E)-3-ethenyl-4-[ethenyl(methyl)amino]penta-2,4-dienylidene]-N-[1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]propyl]-4H-pyridin-2-amine (PubChem CID 166954803) has the molecular formula C27H41FN4 and a molecular weight of 440.65 g/mol. Its IUPAC name is (5E)-5-[(2E)-3-ethenyl-4-[ethenyl(methyl)amino]penta-2,4-dienylidene]-N-[1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]propyl]-4H-pyridin-2-amine.

Molecular Properties

• Compound Name: (5E)-5-[(2E)-3-ethenyl-4-[ethenyl(methyl)amino]penta-2,4-dienylidene]-N-[1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]propyl]-4H-pyridin-2-amine
• PubChem CID: 166954803
• Molecular Formula: C27H41FN4
• Molecular Weight: 440.65 g/mol
• Exact Mass: 440.33
• IUPAC Name: (5E)-5-[(2E)-3-ethenyl-4-[ethenyl(methyl)amino]penta-2,4-dienylidene]-N-[1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]propyl]-4H-pyridin-2-amine
• SMILES: C=C/C(=C\C=C1\C=NC(NC(CC)C2(F)CCN(CC(C)C)CC2)=CC1)C(=C)N(C)C=C
• InChI: InChI=1S/C27H41FN4/c1-8-24(22(6)31(7)10-3)13-11-23-12-14-26(29-19-23)30-25(9-2)27(28)15-17-32(18-16-27)20-21(4)5/h8,10-11,13-14,19,21,25,30H,1,3,6,9,12,15-18,20H2,2,4-5,7H3/b23-11+,24-13+
• InChIKey: KSGQDNAYBUDQEA-YNPCZLEUSA-N
• XLogP: 5.76
• TPSA: 30.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.65
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2E)-3-ethenyl-4-[ethenyl(methyl)amino]penta-2,4-dienylidene]-N-[1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]propyl]-4H-pyridin-2-amine?

The IUPAC name of (5E)-5-[(2E)-3-ethenyl-4-[ethenyl(methyl)amino]penta-2,4-dienylidene]-N-[1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]propyl]-4H-pyridin-2-amine (CID 166954803) is (5E)-5-[(2E)-3-ethenyl-4-[ethenyl(methyl)amino]penta-2,4-dienylidene]-N-[1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]propyl]-4H-pyridin-2-amine.

What is the SMILES notation for (5E)-5-[(2E)-3-ethenyl-4-[ethenyl(methyl)amino]penta-2,4-dienylidene]-N-[1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]propyl]-4H-pyridin-2-amine?

The canonical SMILES for (5E)-5-[(2E)-3-ethenyl-4-[ethenyl(methyl)amino]penta-2,4-dienylidene]-N-[1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]propyl]-4H-pyridin-2-amine is C=C/C(=C\C=C1\C=NC(NC(CC)C2(F)CCN(CC(C)C)CC2)=CC1)C(=C)N(C)C=C.

What is the InChIKey of (5E)-5-[(2E)-3-ethenyl-4-[ethenyl(methyl)amino]penta-2,4-dienylidene]-N-[1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]propyl]-4H-pyridin-2-amine?

The InChIKey is KSGQDNAYBUDQEA-YNPCZLEUSA-N. The full InChI is InChI=1S/C27H41FN4/c1-8-24(22(6)31(7)10-3)13-11-23-12-14-26(29-19-23)30-25(9-2)27(28)15-17-32(18-16-27)20-21(4)5/h8,10-11,13-14,19,21,25,30H,1,3,6,9,12,15-18,20H2,2,4-5,7H3/b23-11+,24-13+.

What are the key properties of (5E)-5-[(2E)-3-ethenyl-4-[ethenyl(methyl)amino]penta-2,4-dienylidene]-N-[1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]propyl]-4H-pyridin-2-amine?

(5E)-5-[(2E)-3-ethenyl-4-[ethenyl(methyl)amino]penta-2,4-dienylidene]-N-[1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]propyl]-4H-pyridin-2-amine has a molecular weight of 440.65 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2E)-3-ethenyl-4-[ethenyl(methyl)amino]penta-2,4-dienylidene]-N-[1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]propyl]-4H-pyridin-2-amine is sourced from PubChem (CID 166954803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).