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

C47H54FN5 — CID 145254182

IUPACethane;(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
SMILESC=C/C=C(/c1cc(F)cc(CCCN2CCCC2)c1)c1cc(-c2n[nH]c3ccc(C(/C=C(\C=C)NC(=C)Cc4ccccc4)=C/C)cc23)[nH]c1C.CC
InChIInChI=1S/C45H48FN5.C2H6/c1-6-15-40(37-25-34(26-38(46)27-37)18-14-23-51-21-12-13-22-51)41-30-44(48-32(41)5)45-42-29-36(19-20-43(42)49-50-45)35(7-2)28-39(8-3)47-31(4)24-33-16-10-9-11-17-33;1-2/h6-11,15-17,19-20,25-30,47-48H,1,3-4,12-14,18,21-24H2,2,5H3,(H,49,50);1-2H3/b35-7+,39-28+,40-15-;
InChIKeyYSEBLVQJQZOYMH-VZIOOKLYSA-N
MW707.98 g/mol
LogP11.50
Rot. Bonds15

About 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

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 (PubChem CID 145254182) has the molecular formula C47H54FN5 and a molecular weight of 707.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;(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
PubChem CID145254182
Molecular FormulaC47H54FN5
Molecular Weight707.98 g/mol
Exact Mass707.44
IUPAC Nameethane;(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
SMILESC=C/C=C(/c1cc(F)cc(CCCN2CCCC2)c1)c1cc(-c2n[nH]c3ccc(C(/C=C(\C=C)NC(=C)Cc4ccccc4)=C/C)cc23)[nH]c1C.CC
InChIInChI=1S/C45H48FN5.C2H6/c1-6-15-40(37-25-34(26-38(46)27-37)18-14-23-51-21-12-13-22-51)41-30-44(48-32(41)5)45-42-29-36(19-20-43(42)49-50-45)35(7-2)28-39(8-3)47-31(4)24-33-16-10-9-11-17-33;1-2/h6-11,15-17,19-20,25-30,47-48H,1,3-4,12-14,18,21-24H2,2,5H3,(H,49,50);1-2H3/b35-7+,39-28+,40-15-;
InChIKeyYSEBLVQJQZOYMH-VZIOOKLYSA-N
XLogP11.50
TPSA59.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.98
LogP ≤ 511.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-2-methylidene-5-(2-phenylethyl)hepta-4,6-dienylidene]-3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazole
CID 145246907
(3E,5E)-N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145248226
(3E,5E)-N-hex-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145254178
ethane;5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridine
CID 145246956
(2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine
CID 145254095
(3E,5E)-5-[3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine
CID 145254113
(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
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
(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
3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine
CID 145037939
N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[(2E,4E)-5-(3-methylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 145246863
N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137086946

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C(/c1cc(F)cc(CCCN2CCCC2)c1)c1cc(-c2n[nH]c3ccc(C(/C=C(\C=C)NC(=C)Cc4ccccc4)=C/C)cc23)[nH]c1C.CC.
What is the InChIKey of 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?
The InChIKey is YSEBLVQJQZOYMH-VZIOOKLYSA-N. The full InChI is InChI=1S/C45H48FN5.C2H6/c1-6-15-40(37-25-34(26-38(46)27-37)18-14-23-51-21-12-13-22-51)41-30-44(48-32(41)5)45-42-29-36(19-20-43(42)49-50-45)35(7-2)28-39(8-3)47-31(4)24-33-16-10-9-11-17-33;1-2/h6-11,15-17,19-20,25-30,47-48H,1,3-4,12-14,18,21-24H2,2,5H3,(H,49,50);1-2H3/b35-7+,39-28+,40-15-;.
What are the key properties of 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?
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 has a molecular weight of 707.98 g/mol, XLogP of 11.50, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145254182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).