(2Z,4Z)-N'-[(E)-but-1-enyl]-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2,5-difluorophenyl]-3-methoxy-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide;but-1-yne

C42H56F2N7O3+ — CID 171094523

IUPAC(2Z,4Z)-N'-[(E)-but-1-enyl]-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2,5-difluorophenyl]-3-methoxy-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide;but-1-yne
SMILESC#CCC.C/C=N\N1C=CC(Oc2cc(F)c(NC(=N/C=C/CC)/C(C(/C)=C\C)=C(OC)/C(=C/CC)[N+]3=CCN(C(=O)/C=C/CNC)CC3)cc2F)=CC1
InChIInChI=1S/C38H50F2N7O3.C4H6/c1-8-12-19-42-38(44-32-26-31(40)34(27-30(32)39)50-29-16-20-47(21-17-29)43-11-4)36(28(5)10-3)37(49-7)33(14-9-2)45-22-24-46(25-23-45)35(48)15-13-18-41-6;1-3-4-2/h10-17,19-20,22,26-27,41H,8-9,18,21,23-25H2,1-7H3,(H,42,44);1H,4H2,2H3/q+1;/b15-13+,19-12+,28-10-,33-14-,37-36-,43-11-;
InChIKeyZEGSUAWHMJNGSP-HSAUZQKZSA-N
MW744.95 g/mol
LogP7.69
Rot. Bonds15

About (2Z,4Z)-N'-[(E)-but-1-enyl]-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2,5-difluorophenyl]-3-methoxy-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide;but-1-yne

(2Z,4Z)-N'-[(E)-but-1-enyl]-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2,5-difluorophenyl]-3-methoxy-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide;but-1-yne (PubChem CID 171094523) has the molecular formula C42H56F2N7O3+ and a molecular weight of 744.95 g/mol. Its IUPAC name is (2Z,4Z)-N'-[(E)-but-1-enyl]-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2,5-difluorophenyl]-3-methoxy-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide;but-1-yne.

Molecular Properties

Compound Name(2Z,4Z)-N'-[(E)-but-1-enyl]-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2,5-difluorophenyl]-3-methoxy-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide;but-1-yne
PubChem CID171094523
Molecular FormulaC42H56F2N7O3+
Molecular Weight744.95 g/mol
Exact Mass744.44
IUPAC Name(2Z,4Z)-N'-[(E)-but-1-enyl]-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2,5-difluorophenyl]-3-methoxy-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide;but-1-yne
SMILESC#CCC.C/C=N\N1C=CC(Oc2cc(F)c(NC(=N/C=C/CC)/C(C(/C)=C\C)=C(OC)/C(=C/CC)[N+]3=CCN(C(=O)/C=C/CNC)CC3)cc2F)=CC1
InChIInChI=1S/C38H50F2N7O3.C4H6/c1-8-12-19-42-38(44-32-26-31(40)34(27-30(32)39)50-29-16-20-47(21-17-29)43-11-4)36(28(5)10-3)37(49-7)33(14-9-2)45-22-24-46(25-23-45)35(48)15-13-18-41-6;1-3-4-2/h10-17,19-20,22,26-27,41H,8-9,18,21,23-25H2,1-7H3,(H,42,44);1H,4H2,2H3/q+1;/b15-13+,19-12+,28-10-,33-14-,37-36-,43-11-;
InChIKeyZEGSUAWHMJNGSP-HSAUZQKZSA-N
XLogP7.69
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.95
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4Z)-N'-[(E)-but-1-enyl]-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2,5-difluorophenyl]-3-methoxy-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide;but-1-yne with MolForge

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Related Compounds

(2Z,4Z)-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2-fluoro-5-methylphenyl]-3-methoxy-N'-methyl-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide
CID 171094981
N'-[(E)-but-1-enyl]-3-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-3-fluorophenyl]-2-methoxy-6-methylbenzenecarboximidamide
CID 171094914
(E)-4-(dimethylamino)-1-[(3Z,4Z)-3-[(4E)-4-ethylidene-6-[3-methyl-4-[[1-[(Z)-[(2R)-2-methylbut-3-ynylidene]amino]-2H-pyridin-4-yl]oxy]anilino]pyrimidin-5-ylidene]-4-propylidene-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]but-2-en-1-one
CID 171095631
N'-[(E)-but-1-enyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-N-[4-[(1Z)-1-[(2Z)-2-ethylidenehydrazinyl]-5,5-dimethylhexa-1,3-dien-3-yl]oxy-2-fluoro-5-methylphenyl]-8-methyl-1,2,4,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-11-ium-7-carboximidamide
CID 171094944
1-cyclopropyl-N-(2,5-difluoro-4-methoxyphenyl)piperidine-4-carboxamide
CID 126772611
1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086649
N-(2,5-difluoro-4-methoxyphenyl)-4-methoxypiperidine-4-carboxamide
CID 119812880
4-(1-butylpiperidin-4-yl)oxy-N-[4-[2,5-difluoro-4-(pentylcarbamoylamino)phenoxy]phenyl]benzamide
CID 69143674
N'-(2-fluoro-4,5-dimethoxyphenyl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]oxamide
CID 56803489
N-(4-acetamido-2,5-difluorophenyl)acetamide
CID 176892585
N-(2,5-difluoro-4-methoxyphenyl)-4-hydroxybutanamide
CID 115162824
N-(2,5-difluoro-4-methoxyphenyl)azetidine-3-carboxamide
CID 115158683

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-N'-[(E)-but-1-enyl]-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2,5-difluorophenyl]-3-methoxy-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide;but-1-yne?
The IUPAC name of (2Z,4Z)-N'-[(E)-but-1-enyl]-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2,5-difluorophenyl]-3-methoxy-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide;but-1-yne (CID 171094523) is (2Z,4Z)-N'-[(E)-but-1-enyl]-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2,5-difluorophenyl]-3-methoxy-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide;but-1-yne.
What is the SMILES notation for (2Z,4Z)-N'-[(E)-but-1-enyl]-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2,5-difluorophenyl]-3-methoxy-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide;but-1-yne?
The canonical SMILES for (2Z,4Z)-N'-[(E)-but-1-enyl]-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2,5-difluorophenyl]-3-methoxy-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide;but-1-yne is C#CCC.C/C=N\N1C=CC(Oc2cc(F)c(NC(=N/C=C/CC)/C(C(/C)=C\C)=C(OC)/C(=C/CC)[N+]3=CCN(C(=O)/C=C/CNC)CC3)cc2F)=CC1.
What is the InChIKey of (2Z,4Z)-N'-[(E)-but-1-enyl]-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2,5-difluorophenyl]-3-methoxy-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide;but-1-yne?
The InChIKey is ZEGSUAWHMJNGSP-HSAUZQKZSA-N. The full InChI is InChI=1S/C38H50F2N7O3.C4H6/c1-8-12-19-42-38(44-32-26-31(40)34(27-30(32)39)50-29-16-20-47(21-17-29)43-11-4)36(28(5)10-3)37(49-7)33(14-9-2)45-22-24-46(25-23-45)35(48)15-13-18-41-6;1-3-4-2/h10-17,19-20,22,26-27,41H,8-9,18,21,23-25H2,1-7H3,(H,42,44);1H,4H2,2H3/q+1;/b15-13+,19-12+,28-10-,33-14-,37-36-,43-11-;.
What are the key properties of (2Z,4Z)-N'-[(E)-but-1-enyl]-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2,5-difluorophenyl]-3-methoxy-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide;but-1-yne?
(2Z,4Z)-N'-[(E)-but-1-enyl]-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2,5-difluorophenyl]-3-methoxy-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide;but-1-yne has a molecular weight of 744.95 g/mol, XLogP of 7.69, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-N'-[(E)-but-1-enyl]-2-[(Z)-but-2-en-2-yl]-N-[4-[[1-[(Z)-ethylideneamino]-2H-pyridin-4-yl]oxy]-2,5-difluorophenyl]-3-methoxy-4-[4-[(E)-4-(methylamino)but-2-enoyl]-3,5-dihydro-2H-pyrazin-1-ium-1-yl]hepta-2,4-dienimidamide;but-1-yne is sourced from PubChem (CID 171094523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).