N-[(E)-2-ethyl-6-fluorohex-2-en-4-ynyl]-2-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide

C28H35FN4O2 — CID 143602140

About N-[(E)-2-ethyl-6-fluorohex-2-en-4-ynyl]-2-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide

N-[(E)-2-ethyl-6-fluorohex-2-en-4-ynyl]-2-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide (PubChem CID 143602140) has the molecular formula C28H35FN4O2 and a molecular weight of 478.61 g/mol. Its IUPAC name is N-[(E)-2-ethyl-6-fluorohex-2-en-4-ynyl]-2-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-2-ethyl-6-fluorohex-2-en-4-ynyl]-2-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide
• PubChem CID: 143602140
• Molecular Formula: C28H35FN4O2
• Molecular Weight: 478.61 g/mol
• Exact Mass: 478.27
• IUPAC Name: N-[(E)-2-ethyl-6-fluorohex-2-en-4-ynyl]-2-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide
• SMILES: CC/C(=C\C#CCF)CNC(=O)Cc1ccc(-c2ccc(OCCN3CCN(C)CC3)cc2)cn1
• InChI: InChI=1S/C28H35FN4O2/c1-3-23(6-4-5-13-29)21-31-28(34)20-26-10-7-25(22-30-26)24-8-11-27(12-9-24)35-19-18-33-16-14-32(2)15-17-33/h6-12,22H,3,13-21H2,1-2H3,(H,31,34)/b23-6+
• InChIKey: MUXJCDZLPHMQRZ-TXNBCWFRSA-N
• XLogP: 3.34
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.61
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-ethyl-6-fluorohex-2-en-4-ynyl]-2-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide?

The IUPAC name of N-[(E)-2-ethyl-6-fluorohex-2-en-4-ynyl]-2-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide (CID 143602140) is N-[(E)-2-ethyl-6-fluorohex-2-en-4-ynyl]-2-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[(E)-2-ethyl-6-fluorohex-2-en-4-ynyl]-2-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide?

The canonical SMILES for N-[(E)-2-ethyl-6-fluorohex-2-en-4-ynyl]-2-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide is CC/C(=C\C#CCF)CNC(=O)Cc1ccc(-c2ccc(OCCN3CCN(C)CC3)cc2)cn1.

What is the InChIKey of N-[(E)-2-ethyl-6-fluorohex-2-en-4-ynyl]-2-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide?

The InChIKey is MUXJCDZLPHMQRZ-TXNBCWFRSA-N. The full InChI is InChI=1S/C28H35FN4O2/c1-3-23(6-4-5-13-29)21-31-28(34)20-26-10-7-25(22-30-26)24-8-11-27(12-9-24)35-19-18-33-16-14-32(2)15-17-33/h6-12,22H,3,13-21H2,1-2H3,(H,31,34)/b23-6+.

What are the key properties of N-[(E)-2-ethyl-6-fluorohex-2-en-4-ynyl]-2-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide?

N-[(E)-2-ethyl-6-fluorohex-2-en-4-ynyl]-2-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide has a molecular weight of 478.61 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-2-ethyl-6-fluorohex-2-en-4-ynyl]-2-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 143602140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).