5-fluoro-2-[1-[4-[(1Z)-1-[3-fluoro-5-(methylaminomethyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline

C40H41F2N5 — CID 145036755

IUPAC5-fluoro-2-[1-[4-[(1Z)-1-[3-fluoro-5-(methylaminomethyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
SMILESC=C/C=C(/c1cc(F)cc(CNC)c1)c1nc(C(=C)c2cc(C(/C=C(\C=C)NC(=C)Cc3ccccc3)=C/C)c(F)cc2N)[nH]c1C
InChIInChI=1S/C40H41F2N5/c1-8-14-34(31-18-29(24-44-7)19-32(41)20-31)39-27(6)46-40(47-39)26(5)35-22-36(37(42)23-38(35)43)30(9-2)21-33(10-3)45-25(4)17-28-15-12-11-13-16-28/h8-16,18-23,44-45H,1,3-5,17,24,43H2,2,6-7H3,(H,46,47)/b30-9+,33-21+,34-14-
InChIKeyKIMKKOUTZPZLJP-PERYVBDLSA-N
MW629.80 g/mol
LogP8.80
Rot. Bonds14

About 5-fluoro-2-[1-[4-[(1Z)-1-[3-fluoro-5-(methylaminomethyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline

5-fluoro-2-[1-[4-[(1Z)-1-[3-fluoro-5-(methylaminomethyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline (PubChem CID 145036755) has the molecular formula C40H41F2N5 and a molecular weight of 629.80 g/mol. Its IUPAC name is 5-fluoro-2-[1-[4-[(1Z)-1-[3-fluoro-5-(methylaminomethyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[1-[4-[(1Z)-1-[3-fluoro-5-(methylaminomethyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
PubChem CID145036755
Molecular FormulaC40H41F2N5
Molecular Weight629.80 g/mol
Exact Mass629.33
IUPAC Name5-fluoro-2-[1-[4-[(1Z)-1-[3-fluoro-5-(methylaminomethyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
SMILESC=C/C=C(/c1cc(F)cc(CNC)c1)c1nc(C(=C)c2cc(C(/C=C(\C=C)NC(=C)Cc3ccccc3)=C/C)c(F)cc2N)[nH]c1C
InChIInChI=1S/C40H41F2N5/c1-8-14-34(31-18-29(24-44-7)19-32(41)20-31)39-27(6)46-40(47-39)26(5)35-22-36(37(42)23-38(35)43)30(9-2)21-33(10-3)45-25(4)17-28-15-12-11-13-16-28/h8-16,18-23,44-45H,1,3-5,17,24,43H2,2,6-7H3,(H,46,47)/b30-9+,33-21+,34-14-
InChIKeyKIMKKOUTZPZLJP-PERYVBDLSA-N
XLogP8.80
TPSA78.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 58.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-2-[[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]aniline
CID 145037071
5-fluoro-N-methyl-2-[1-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
CID 145036135
2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
CID 145036576
ethane;(3E,5E)-5-[3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145254182
acetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
CID 145036575
4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[1-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]aniline
CID 145308313
4-[5-[(benzylamino)methyl]-3-pyridinyl]-3-fluoro-2-[1-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]aniline
CID 145036107
(3E,5E)-N-but-1-en-2-yl-5-[6-fluoro-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145036793
(3E,5E)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145247139
(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
CID 145253448
acetylene;N-[3-[(1Z)-1-[2-[[2-amino-5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]phenyl]methyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane
CID 145036430
4-[1-(7-cyclopenta-1,4-dien-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-5-fluoro-6-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine
CID 145037528

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-[4-[(1Z)-1-[3-fluoro-5-(methylaminomethyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline?
The IUPAC name of 5-fluoro-2-[1-[4-[(1Z)-1-[3-fluoro-5-(methylaminomethyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline (CID 145036755) is 5-fluoro-2-[1-[4-[(1Z)-1-[3-fluoro-5-(methylaminomethyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline.
What is the SMILES notation for 5-fluoro-2-[1-[4-[(1Z)-1-[3-fluoro-5-(methylaminomethyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline?
The canonical SMILES for 5-fluoro-2-[1-[4-[(1Z)-1-[3-fluoro-5-(methylaminomethyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline is C=C/C=C(/c1cc(F)cc(CNC)c1)c1nc(C(=C)c2cc(C(/C=C(\C=C)NC(=C)Cc3ccccc3)=C/C)c(F)cc2N)[nH]c1C.
What is the InChIKey of 5-fluoro-2-[1-[4-[(1Z)-1-[3-fluoro-5-(methylaminomethyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline?
The InChIKey is KIMKKOUTZPZLJP-PERYVBDLSA-N. The full InChI is InChI=1S/C40H41F2N5/c1-8-14-34(31-18-29(24-44-7)19-32(41)20-31)39-27(6)46-40(47-39)26(5)35-22-36(37(42)23-38(35)43)30(9-2)21-33(10-3)45-25(4)17-28-15-12-11-13-16-28/h8-16,18-23,44-45H,1,3-5,17,24,43H2,2,6-7H3,(H,46,47)/b30-9+,33-21+,34-14-.
What are the key properties of 5-fluoro-2-[1-[4-[(1Z)-1-[3-fluoro-5-(methylaminomethyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline?
5-fluoro-2-[1-[4-[(1Z)-1-[3-fluoro-5-(methylaminomethyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline has a molecular weight of 629.80 g/mol, XLogP of 8.80, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-[4-[(1Z)-1-[3-fluoro-5-(methylaminomethyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline is sourced from PubChem (CID 145036755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).