(2E,4Z)-N-[1-[(4E)-4-[(Z,2E,3E)-5-ethenyl-2,3-di(ethylidene)-8-pyrrolidin-1-yloct-4-enylidene]-5-methylidene-1H-pyrazol-3-yl]ethenyl]-4-[3-fluoro-5-(methylaminomethyl)phenyl]-3-methylhepta-2,4,6-trien-2-amine

C40H52FN5 — CID 145038394

About (2E,4Z)-N-[1-[(4E)-4-[(Z,2E,3E)-5-ethenyl-2,3-di(ethylidene)-8-pyrrolidin-1-yloct-4-enylidene]-5-methylidene-1H-pyrazol-3-yl]ethenyl]-4-[3-fluoro-5-(methylaminomethyl)phenyl]-3-methylhepta-2,4,6-trien-2-amine

(2E,4Z)-N-[1-[(4E)-4-[(Z,2E,3E)-5-ethenyl-2,3-di(ethylidene)-8-pyrrolidin-1-yloct-4-enylidene]-5-methylidene-1H-pyrazol-3-yl]ethenyl]-4-[3-fluoro-5-(methylaminomethyl)phenyl]-3-methylhepta-2,4,6-trien-2-amine (PubChem CID 145038394) has the molecular formula C40H52FN5 and a molecular weight of 621.89 g/mol. Its IUPAC name is (2E,4Z)-N-[1-[(4E)-4-[(Z,2E,3E)-5-ethenyl-2,3-di(ethylidene)-8-pyrrolidin-1-yloct-4-enylidene]-5-methylidene-1H-pyrazol-3-yl]ethenyl]-4-[3-fluoro-5-(methylaminomethyl)phenyl]-3-methylhepta-2,4,6-trien-2-amine.

Molecular Properties

• Compound Name: (2E,4Z)-N-[1-[(4E)-4-[(Z,2E,3E)-5-ethenyl-2,3-di(ethylidene)-8-pyrrolidin-1-yloct-4-enylidene]-5-methylidene-1H-pyrazol-3-yl]ethenyl]-4-[3-fluoro-5-(methylaminomethyl)phenyl]-3-methylhepta-2,4,6-trien-2-amine
• PubChem CID: 145038394
• Molecular Formula: C40H52FN5
• Molecular Weight: 621.89 g/mol
• Exact Mass: 621.42
• IUPAC Name: (2E,4Z)-N-[1-[(4E)-4-[(Z,2E,3E)-5-ethenyl-2,3-di(ethylidene)-8-pyrrolidin-1-yloct-4-enylidene]-5-methylidene-1H-pyrazol-3-yl]ethenyl]-4-[3-fluoro-5-(methylaminomethyl)phenyl]-3-methylhepta-2,4,6-trien-2-amine
• SMILES: C=C/C=C(C(\C)=C(/C)NC(=C)c1n[nH]c(=C)/c1=C\C(=C/C)C(/C=C(/C=C)CCCN1CCCC1)=C\C)/c1cc(F)cc(CNC)c1
• InChI: InChI=1S/C40H52FN5/c1-10-17-38(36-23-33(27-42-9)24-37(41)25-36)28(5)29(6)43-31(8)40-39(30(7)44-45-40)26-35(13-4)34(12-3)22-32(11-2)18-16-21-46-19-14-15-20-46/h10-13,17,22-26,42-44H,1-2,7-8,14-16,18-21,27H2,3-6,9H3/b29-28+,32-22+,34-12+,35-13+,38-17+,39-26+
• InChIKey: NIZNLAGUMRGKJP-XSSDGKMESA-N
• XLogP: 7.46
• TPSA: 55.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.89
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
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 (2E,4Z)-N-[1-[(4E)-4-[(Z,2E,3E)-5-ethenyl-2,3-di(ethylidene)-8-pyrrolidin-1-yloct-4-enylidene]-5-methylidene-1H-pyrazol-3-yl]ethenyl]-4-[3-fluoro-5-(methylaminomethyl)phenyl]-3-methylhepta-2,4,6-trien-2-amine?

The IUPAC name of (2E,4Z)-N-[1-[(4E)-4-[(Z,2E,3E)-5-ethenyl-2,3-di(ethylidene)-8-pyrrolidin-1-yloct-4-enylidene]-5-methylidene-1H-pyrazol-3-yl]ethenyl]-4-[3-fluoro-5-(methylaminomethyl)phenyl]-3-methylhepta-2,4,6-trien-2-amine (CID 145038394) is (2E,4Z)-N-[1-[(4E)-4-[(Z,2E,3E)-5-ethenyl-2,3-di(ethylidene)-8-pyrrolidin-1-yloct-4-enylidene]-5-methylidene-1H-pyrazol-3-yl]ethenyl]-4-[3-fluoro-5-(methylaminomethyl)phenyl]-3-methylhepta-2,4,6-trien-2-amine.

What is the SMILES notation for (2E,4Z)-N-[1-[(4E)-4-[(Z,2E,3E)-5-ethenyl-2,3-di(ethylidene)-8-pyrrolidin-1-yloct-4-enylidene]-5-methylidene-1H-pyrazol-3-yl]ethenyl]-4-[3-fluoro-5-(methylaminomethyl)phenyl]-3-methylhepta-2,4,6-trien-2-amine?

The canonical SMILES for (2E,4Z)-N-[1-[(4E)-4-[(Z,2E,3E)-5-ethenyl-2,3-di(ethylidene)-8-pyrrolidin-1-yloct-4-enylidene]-5-methylidene-1H-pyrazol-3-yl]ethenyl]-4-[3-fluoro-5-(methylaminomethyl)phenyl]-3-methylhepta-2,4,6-trien-2-amine is C=C/C=C(C(\C)=C(/C)NC(=C)c1n[nH]c(=C)/c1=C\C(=C/C)C(/C=C(/C=C)CCCN1CCCC1)=C\C)/c1cc(F)cc(CNC)c1.

What is the InChIKey of (2E,4Z)-N-[1-[(4E)-4-[(Z,2E,3E)-5-ethenyl-2,3-di(ethylidene)-8-pyrrolidin-1-yloct-4-enylidene]-5-methylidene-1H-pyrazol-3-yl]ethenyl]-4-[3-fluoro-5-(methylaminomethyl)phenyl]-3-methylhepta-2,4,6-trien-2-amine?

The InChIKey is NIZNLAGUMRGKJP-XSSDGKMESA-N. The full InChI is InChI=1S/C40H52FN5/c1-10-17-38(36-23-33(27-42-9)24-37(41)25-36)28(5)29(6)43-31(8)40-39(30(7)44-45-40)26-35(13-4)34(12-3)22-32(11-2)18-16-21-46-19-14-15-20-46/h10-13,17,22-26,42-44H,1-2,7-8,14-16,18-21,27H2,3-6,9H3/b29-28+,32-22+,34-12+,35-13+,38-17+,39-26+.

What are the key properties of (2E,4Z)-N-[1-[(4E)-4-[(Z,2E,3E)-5-ethenyl-2,3-di(ethylidene)-8-pyrrolidin-1-yloct-4-enylidene]-5-methylidene-1H-pyrazol-3-yl]ethenyl]-4-[3-fluoro-5-(methylaminomethyl)phenyl]-3-methylhepta-2,4,6-trien-2-amine?

(2E,4Z)-N-[1-[(4E)-4-[(Z,2E,3E)-5-ethenyl-2,3-di(ethylidene)-8-pyrrolidin-1-yloct-4-enylidene]-5-methylidene-1H-pyrazol-3-yl]ethenyl]-4-[3-fluoro-5-(methylaminomethyl)phenyl]-3-methylhepta-2,4,6-trien-2-amine has a molecular weight of 621.89 g/mol, XLogP of 7.46, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z)-N-[1-[(4E)-4-[(Z,2E,3E)-5-ethenyl-2,3-di(ethylidene)-8-pyrrolidin-1-yloct-4-enylidene]-5-methylidene-1H-pyrazol-3-yl]ethenyl]-4-[3-fluoro-5-(methylaminomethyl)phenyl]-3-methylhepta-2,4,6-trien-2-amine is sourced from PubChem (CID 145038394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).