(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

C38H39F2N5 — CID 145033941

IUPAC(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
SMILESC=C/N=C(C(\C)=C(/C)NC(=C)c1n[nH]c(=C/C)/c1=C(\F)C(=C)C(/C=C(\C=C)NC(=C)c1ccccc1)=C/C)/c1ccccc1F
InChIInChI=1S/C38H39F2N5/c1-10-29(23-31(11-2)43-27(8)30-19-15-14-16-20-30)25(6)36(40)35-34(12-3)44-45-38(35)28(9)42-26(7)24(5)37(41-13-4)32-21-17-18-22-33(32)39/h10-23,42-44H,2,4,6,8-9H2,1,3,5,7H3/b26-24+,29-10+,31-23+,34-12+,36-35-,41-37+
InChIKeyCXVNRBRYPZKUJO-LNRDOIBGSA-N
MW603.76 g/mol
LogP7.75
Rot. Bonds13

About (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

(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 (PubChem CID 145033941) has the molecular formula C38H39F2N5 and a molecular weight of 603.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145033941
Molecular FormulaC38H39F2N5
Molecular Weight603.76 g/mol
Exact Mass603.32
IUPAC Name(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
SMILESC=C/N=C(C(\C)=C(/C)NC(=C)c1n[nH]c(=C/C)/c1=C(\F)C(=C)C(/C=C(\C=C)NC(=C)c1ccccc1)=C/C)/c1ccccc1F
InChIInChI=1S/C38H39F2N5/c1-10-29(23-31(11-2)43-27(8)30-19-15-14-16-20-30)25(6)36(40)35-34(12-3)44-45-38(35)28(9)42-26(7)24(5)37(41-13-4)32-21-17-18-22-33(32)39/h10-23,42-44H,2,4,6,8-9H2,1,3,5,7H3/b26-24+,29-10+,31-23+,34-12+,36-35-,41-37+
InChIKeyCXVNRBRYPZKUJO-LNRDOIBGSA-N
XLogP7.75
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

5-[(4-fluorophenyl)methyl]-2-methyl-7-phenyl-1H-pyrazolo[1,5-d][1,2,4]triazine
CID 68619131
3-[5-(2,5-difluorophenyl)-3-(5-fluoro-2-methylphenyl)-2-prop-1-en-2-yl-4H-pyrazol-3-yl]pentan-1-amine
CID 143803153
(3Z)-2-N-[1-(4-fluorophenyl)ethyl]-4-N-[[4-[(E,1E)-1-(5-methylidene-1H-pyrazol-4-ylidene)but-2-en-2-yl]phenyl]methyl]-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]penta-1,3-diene-2,4-diamine;propane
CID 144167835
1-[(6E)-6-[(Z)-but-2-enylidene]-4,5-dimethylidene-1H-pyridazin-3-yl]-N-[(4-fluorophenyl)methyl]ethenamine
CID 144257033
(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
(Z)-N'-(4-cyclopenta-1,3-dien-1-yl-3-iminobut-1-en-2-yl)-1-(2-fluorophenyl)-N-[3-(2-fluorophenyl)prop-1-en-2-yl]-N'-methylethene-1,2-diamine
CID 146409516
3-[2-[[(Z)-1-(5-butyl-2-fluorophenyl)-3-(methylideneamino)prop-2-enylidene]amino]ethyl]-4-[3-(3-fluoro-5-methylphenyl)-3,4-dihydropyrazol-2-yl]-N-methylpent-4-en-1-amine
CID 169987200
(Z)-N-[(Z)-ethylideneamino]-1,3-bis(4-fluorophenyl)-N-methyl-3-methyliminoprop-1-en-1-amine
CID 142838158
(3Z)-2-N-[1-(4-fluorophenyl)ethyl]-4-N-[[4-[(E,1E)-1-(5-methylidene-1H-pyrazol-4-ylidene)but-2-en-2-yl]phenyl]methyl]-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]penta-1,3-diene-2,4-diamine
CID 144167836
(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
(1E)-2-[(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]-4-methylpenta-1,3-dien-1-amine
CID 145034904
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/N=C(C(\C)=C(/C)NC(=C)c1n[nH]c(=C/C)/c1=C(\F)C(=C)C(/C=C(\C=C)NC(=C)c1ccccc1)=C/C)/c1ccccc1F.
What is the InChIKey of (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?
The InChIKey is CXVNRBRYPZKUJO-LNRDOIBGSA-N. The full InChI is InChI=1S/C38H39F2N5/c1-10-29(23-31(11-2)43-27(8)30-19-15-14-16-20-30)25(6)36(40)35-34(12-3)44-45-38(35)28(9)42-26(7)24(5)37(41-13-4)32-21-17-18-22-33(32)39/h10-23,42-44H,2,4,6,8-9H2,1,3,5,7H3/b26-24+,29-10+,31-23+,34-12+,36-35-,41-37+.
What are the key properties of (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?
(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 has a molecular weight of 603.76 g/mol, XLogP of 7.75, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145033941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).