ethane;(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine

C41H54FN5 — CID 145034857

About ethane;(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine

ethane;(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine (PubChem CID 145034857) has the molecular formula C41H54FN5 and a molecular weight of 635.92 g/mol. Its IUPAC name is ethane;(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: ethane;(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
• PubChem CID: 145034857
• Molecular Formula: C41H54FN5
• Molecular Weight: 635.92 g/mol
• Exact Mass: 635.44
• IUPAC Name: ethane;(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
• SMILES: C=C/C=C(C(\C)=C(/C)NC(=C)c1n[nH]c(=C/C)/c1=C\C(=C)C(/C=C(\C=C)NC(=C)CC1CCNCC1)=C/C)/c1cccc(F)c1.CC
• InChI: InChI=1S/C39H48FN5.C2H6/c1-10-15-36(33-16-14-17-34(40)24-33)28(7)29(8)43-30(9)39-37(38(13-4)44-45-39)22-26(5)32(11-2)25-35(12-3)42-27(6)23-31-18-20-41-21-19-31;1-2/h10-17,22,24-25,31,41-44H,1,3,5-6,9,18-21,23H2,2,4,7-8H3;1-2H3/b29-28+,32-11+,35-25+,36-15+,37-22+,38-13+
• InChIKey: VJIBDCFFTRGWKL-KDFCONHSSA-N
• XLogP: 8.35
• TPSA: 64.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.92
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	4
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 ethane;(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The IUPAC name of ethane;(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine (CID 145034857) is ethane;(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine.

What is the SMILES notation for ethane;(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The canonical SMILES for ethane;(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine is C=C/C=C(C(\C)=C(/C)NC(=C)c1n[nH]c(=C/C)/c1=C\C(=C)C(/C=C(\C=C)NC(=C)CC1CCNCC1)=C/C)/c1cccc(F)c1.CC.

What is the InChIKey of ethane;(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The InChIKey is VJIBDCFFTRGWKL-KDFCONHSSA-N. The full InChI is InChI=1S/C39H48FN5.C2H6/c1-10-15-36(33-16-14-17-34(40)24-33)28(7)29(8)43-30(9)39-37(38(13-4)44-45-39)22-26(5)32(11-2)25-35(12-3)42-27(6)23-31-18-20-41-21-19-31;1-2/h10-17,22,24-25,31,41-44H,1,3,5-6,9,18-21,23H2,2,4,7-8H3;1-2H3/b29-28+,32-11+,35-25+,36-15+,37-22+,38-13+;.

What are the key properties of ethane;(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?

ethane;(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine has a molecular weight of 635.92 g/mol, XLogP of 8.35, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145034857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).