N-ethenyl-6-ethyl-4-[(E)-2-(4-fluorophenyl)-1-[3-(4-iminopiperidin-1-yl)-2-methylidenepyrazin-1-yl]prop-1-enyl]cyclohexa-1,5-dien-1-amine

C29H34FN5 — CID 139506505

About N-ethenyl-6-ethyl-4-[(E)-2-(4-fluorophenyl)-1-[3-(4-iminopiperidin-1-yl)-2-methylidenepyrazin-1-yl]prop-1-enyl]cyclohexa-1,5-dien-1-amine

N-ethenyl-6-ethyl-4-[(E)-2-(4-fluorophenyl)-1-[3-(4-iminopiperidin-1-yl)-2-methylidenepyrazin-1-yl]prop-1-enyl]cyclohexa-1,5-dien-1-amine (PubChem CID 139506505) has the molecular formula C29H34FN5 and a molecular weight of 471.62 g/mol. Its IUPAC name is N-ethenyl-6-ethyl-4-[(E)-2-(4-fluorophenyl)-1-[3-(4-iminopiperidin-1-yl)-2-methylidenepyrazin-1-yl]prop-1-enyl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

• Compound Name: N-ethenyl-6-ethyl-4-[(E)-2-(4-fluorophenyl)-1-[3-(4-iminopiperidin-1-yl)-2-methylidenepyrazin-1-yl]prop-1-enyl]cyclohexa-1,5-dien-1-amine
• PubChem CID: 139506505
• Molecular Formula: C29H34FN5
• Molecular Weight: 471.62 g/mol
• Exact Mass: 471.28
• IUPAC Name: N-ethenyl-6-ethyl-4-[(E)-2-(4-fluorophenyl)-1-[3-(4-iminopiperidin-1-yl)-2-methylidenepyrazin-1-yl]prop-1-enyl]cyclohexa-1,5-dien-1-amine
• SMILES: [H]N=C1CCN(C2=NC=CN(/C(=C(\C)c3ccc(F)cc3)C3C=C(CC)C(NC=C)=CC3)C2=C)CC1
• InChI: InChI=1S/C29H34FN5/c1-5-22-19-24(9-12-27(22)32-6-2)28(20(3)23-7-10-25(30)11-8-23)35-18-15-33-29(21(35)4)34-16-13-26(31)14-17-34/h6-8,10-12,15,18-19,24,31-32H,2,4-5,9,13-14,16-17H2,1,3H3/b28-20+
• InChIKey: VXKLNILLZHJEEM-VFCFBJKWSA-N
• XLogP: 6.34
• TPSA: 54.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.62
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethenyl-6-ethyl-4-[(E)-2-(4-fluorophenyl)-1-[3-(4-iminopiperidin-1-yl)-2-methylidenepyrazin-1-yl]prop-1-enyl]cyclohexa-1,5-dien-1-amine?

The IUPAC name of N-ethenyl-6-ethyl-4-[(E)-2-(4-fluorophenyl)-1-[3-(4-iminopiperidin-1-yl)-2-methylidenepyrazin-1-yl]prop-1-enyl]cyclohexa-1,5-dien-1-amine (CID 139506505) is N-ethenyl-6-ethyl-4-[(E)-2-(4-fluorophenyl)-1-[3-(4-iminopiperidin-1-yl)-2-methylidenepyrazin-1-yl]prop-1-enyl]cyclohexa-1,5-dien-1-amine.

What is the SMILES notation for N-ethenyl-6-ethyl-4-[(E)-2-(4-fluorophenyl)-1-[3-(4-iminopiperidin-1-yl)-2-methylidenepyrazin-1-yl]prop-1-enyl]cyclohexa-1,5-dien-1-amine?

The canonical SMILES for N-ethenyl-6-ethyl-4-[(E)-2-(4-fluorophenyl)-1-[3-(4-iminopiperidin-1-yl)-2-methylidenepyrazin-1-yl]prop-1-enyl]cyclohexa-1,5-dien-1-amine is [H]N=C1CCN(C2=NC=CN(/C(=C(\C)c3ccc(F)cc3)C3C=C(CC)C(NC=C)=CC3)C2=C)CC1.

What is the InChIKey of N-ethenyl-6-ethyl-4-[(E)-2-(4-fluorophenyl)-1-[3-(4-iminopiperidin-1-yl)-2-methylidenepyrazin-1-yl]prop-1-enyl]cyclohexa-1,5-dien-1-amine?

The InChIKey is VXKLNILLZHJEEM-VFCFBJKWSA-N. The full InChI is InChI=1S/C29H34FN5/c1-5-22-19-24(9-12-27(22)32-6-2)28(20(3)23-7-10-25(30)11-8-23)35-18-15-33-29(21(35)4)34-16-13-26(31)14-17-34/h6-8,10-12,15,18-19,24,31-32H,2,4-5,9,13-14,16-17H2,1,3H3/b28-20+.

What are the key properties of N-ethenyl-6-ethyl-4-[(E)-2-(4-fluorophenyl)-1-[3-(4-iminopiperidin-1-yl)-2-methylidenepyrazin-1-yl]prop-1-enyl]cyclohexa-1,5-dien-1-amine?

N-ethenyl-6-ethyl-4-[(E)-2-(4-fluorophenyl)-1-[3-(4-iminopiperidin-1-yl)-2-methylidenepyrazin-1-yl]prop-1-enyl]cyclohexa-1,5-dien-1-amine has a molecular weight of 471.62 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethenyl-6-ethyl-4-[(E)-2-(4-fluorophenyl)-1-[3-(4-iminopiperidin-1-yl)-2-methylidenepyrazin-1-yl]prop-1-enyl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 139506505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).