(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

C39H48FN5 — CID 145034858

IUPAC(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
SMILESC=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
InChIInChI=1S/C39H48FN5/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/h10-17,22,24-25,31,41-44H,1,3,5-6,9,18-21,23H2,2,4,7-8H3/b29-28+,32-11+,35-25+,36-15+,37-22+,38-13+
InChIKeyLVNOUWPKUIPHEH-KDHUHEBNSA-N
MW605.85 g/mol
LogP7.32
Rot. Bonds14

About (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

(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 145034858) has the molecular formula C39H48FN5 and a molecular weight of 605.85 g/mol. Its IUPAC name is (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(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 CID145034858
Molecular FormulaC39H48FN5
Molecular Weight605.85 g/mol
Exact Mass605.39
IUPAC Name(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
SMILESC=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
InChIInChI=1S/C39H48FN5/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/h10-17,22,24-25,31,41-44H,1,3,5-6,9,18-21,23H2,2,4,7-8H3/b29-28+,32-11+,35-25+,36-15+,37-22+,38-13+
InChIKeyLVNOUWPKUIPHEH-KDHUHEBNSA-N
XLogP7.32
TPSA64.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.85
LogP ≤ 57.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

15-Fluoro-4-methyl-6-piperidin-4-yl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274487
(5Z)-6-N-[(4,4-dimethylcyclohexylidene)amino]-4-(3-fluorophenyl)-2-N-methyl-3-methylidenehepta-1,5-diene-2,6-diamine
CID 137483452
3-(4-fluoro-3-methylphenyl)-N-[1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylidene-1H-pyridazin-5-yl]ethenyl]propan-1-amine
CID 142897534
1-[(1Z)-1-[(5E)-5-ethylidene-3-(3,4,5-trifluorophenyl)-1H-pyrazol-4-ylidene]ethyl]-1-heptan-3-ylhydrazine
CID 144055505
1-[(6E)-6-[(Z)-but-2-enylidene]-4,5-dimethylidene-1H-pyridazin-3-yl]-N-[(4-fluorophenyl)methyl]ethenamine
CID 144257033
(3E,5E)-5-[(3Z)-3-[(5E)-3-[1-[[(E)-4-ethenylimino-4-(2-fluorophenyl)-3-methylbut-2-en-2-yl]amino]ethenyl]-5-ethylidene-1H-pyrazol-4-ylidene]-3-fluoroprop-1-en-2-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine
CID 145033941
(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(4-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 145035005
1-N-[(Z)-[(4Z)-4-(3-cyclopropyl-5-fluorophenyl)-2-methylhepta-4,6-dien-3-ylidene]amino]-2-N-(1-ethylpiperidin-3-yl)-1-N-methylprop-2-ene-1,2-diamine
CID 162432203
N-[4-[1-[1-[3-(4-fluorophenyl)prop-1-en-2-yl]piperidin-4-yl]-2-methylidenepyrrolidin-3-yl]butan-2-yl]-6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-amine
CID 169621603
5-(4-fluorophenyl)-4-(C-piperidin-4-ylcarbonohydrazonoyl)hexa-1,3,5-triene-1,3-diamine
CID 173495770
(E,5E)-N-ethenyl-5-(4-fluorophenyl)-5-(prop-2-enylhydrazinylidene)pent-2-en-2-amine
CID 143488771
(Z,3S)-4-N-[(E)-1-(2,5-difluorophenyl)ethylideneamino]-3-ethenyl-4-N-(3-fluorobut-1-en-2-yl)-4-methyl-5-propan-2-ylideneoct-6-ene-1,4-diamine
CID 143795118

Frequently Asked Questions

What is the IUPAC name of (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 (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 145034858) is (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 (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 (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.
What is the InChIKey of (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 LVNOUWPKUIPHEH-KDHUHEBNSA-N. The full InChI is InChI=1S/C39H48FN5/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/h10-17,22,24-25,31,41-44H,1,3,5-6,9,18-21,23H2,2,4,7-8H3/b29-28+,32-11+,35-25+,36-15+,37-22+,38-13+.
What are the key properties of (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?
(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 605.85 g/mol, XLogP of 7.32, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 145034858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).