2-[6-[4-[(E)-2-(1-ethylpiperidin-4-yl)prop-1-enyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazin-4-yl]acetonitrile;hept-3-yne

C35H47FN4 — CID 142492116

IUPAC2-[6-[4-[(E)-2-(1-ethylpiperidin-4-yl)prop-1-enyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazin-4-yl]acetonitrile;hept-3-yne
SMILESC=C1C(CC#N)=CC(c2cc(C)c(/C=C(\C)C3CCN(CC)CC3)c(F)c2)=NN1C=C(C)C.CCC#CCCC
InChIInChI=1S/C28H35FN4.C7H12/c1-7-32-12-9-23(10-13-32)20(4)15-26-21(5)14-25(16-27(26)29)28-17-24(8-11-30)22(6)33(31-28)18-19(2)3;1-3-5-7-6-4-2/h14-18,23H,6-10,12-13H2,1-5H3;3-5H2,1-2H3/b20-15+;
InChIKeySWRXFJJTYAJGCT-QMGGKDRNSA-N
MW542.79 g/mol
LogP8.77
Rot. Bonds7

About 2-[6-[4-[(E)-2-(1-ethylpiperidin-4-yl)prop-1-enyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazin-4-yl]acetonitrile;hept-3-yne

2-[6-[4-[(E)-2-(1-ethylpiperidin-4-yl)prop-1-enyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazin-4-yl]acetonitrile;hept-3-yne (PubChem CID 142492116) has the molecular formula C35H47FN4 and a molecular weight of 542.79 g/mol. Its IUPAC name is 2-[6-[4-[(E)-2-(1-ethylpiperidin-4-yl)prop-1-enyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazin-4-yl]acetonitrile;hept-3-yne.

Molecular Properties

Compound Name2-[6-[4-[(E)-2-(1-ethylpiperidin-4-yl)prop-1-enyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazin-4-yl]acetonitrile;hept-3-yne
PubChem CID142492116
Molecular FormulaC35H47FN4
Molecular Weight542.79 g/mol
Exact Mass542.38
IUPAC Name2-[6-[4-[(E)-2-(1-ethylpiperidin-4-yl)prop-1-enyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazin-4-yl]acetonitrile;hept-3-yne
SMILESC=C1C(CC#N)=CC(c2cc(C)c(/C=C(\C)C3CCN(CC)CC3)c(F)c2)=NN1C=C(C)C.CCC#CCCC
InChIInChI=1S/C28H35FN4.C7H12/c1-7-32-12-9-23(10-13-32)20(4)15-26-21(5)14-25(16-27(26)29)28-17-24(8-11-30)22(6)33(31-28)18-19(2)3;1-3-5-7-6-4-2/h14-18,23H,6-10,12-13H2,1-5H3;3-5H2,1-2H3/b20-15+;
InChIKeySWRXFJJTYAJGCT-QMGGKDRNSA-N
XLogP8.77
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.79
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[1-[4-cyclobutyl-3-[(E)-N-[(E)-hexan-2-ylideneamino]-C-methylcarbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 126514558
5-cyclopropyl-3-[3-fluoro-5-hex-2-ynyl-4-[(E)-2-piperidin-4-ylprop-1-enyl]phenyl]-6-methylidene-1-(2-methylprop-1-enyl)pyridazine
CID 142492201
2-[6-[4-[(E)-2-(1-ethylpiperidin-4-yl)prop-1-enyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazin-4-yl]acetonitrile
CID 142492117
6-[4-[(Z)-3-ethyl-2-(1-methylpiperidin-4-yl)hept-1-en-4-ynyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile
CID 142492197
6-[3-fluoro-4-[(E)-2-[1-(2-fluoroethyl)piperidin-4-yl]prop-1-enyl]-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile
CID 142492272
1-[(E)-1-[4-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-methyl-6-methylidenepyridazin-3-yl]-2-fluoro-6-hex-2-enylphenyl]prop-1-en-2-yl]-N,N-dimethylpiperidin-4-amine
CID 142492319
N-[(Z)-2-[2-fluoro-6-methyl-4-[5-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]-6-methylidenepyridazin-3-yl]phenyl]-1-(1-propylpiperidin-4-yl)ethenyl]ethanimine
CID 142492344
N-[(Z)-2-[4-[5-ethyl-1-[(1Z)-2-methylbuta-1,3-dienyl]-6-methylidenepyridazin-3-yl]-2-fluoro-6-methylphenyl]-1-(1-ethylpiperidin-4-yl)ethenyl]ethanimine
CID 142492470
ethane;6-[4-[(Z)-3-ethyl-2-(1-methylpiperidin-4-yl)hept-1-en-4-ynyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile
CID 142492196
ethane;6-[3-fluoro-4-[(E)-2-[1-(2-fluoroethyl)piperidin-4-yl]prop-1-enyl]-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile;hept-3-yne
CID 142492271
1-[(E)-1-[4-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-methyl-6-methylidenepyridazin-3-yl]-2-fluoro-6-hex-2-enylphenyl]prop-1-en-2-yl]-N,N-dimethylpiperidin-4-amine;propane
CID 142492318
N-[(Z)-2-[2-fluoro-6-methyl-4-[5-methyl-1-[(1Z)-2-methylbuta-1,3-dienyl]-6-methylidenepyridazin-3-yl]phenyl]-1-(1-propylpiperidin-4-yl)ethenyl]ethanimine;methane
CID 142492343

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(E)-2-(1-ethylpiperidin-4-yl)prop-1-enyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazin-4-yl]acetonitrile;hept-3-yne?
The IUPAC name of 2-[6-[4-[(E)-2-(1-ethylpiperidin-4-yl)prop-1-enyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazin-4-yl]acetonitrile;hept-3-yne (CID 142492116) is 2-[6-[4-[(E)-2-(1-ethylpiperidin-4-yl)prop-1-enyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazin-4-yl]acetonitrile;hept-3-yne.
What is the SMILES notation for 2-[6-[4-[(E)-2-(1-ethylpiperidin-4-yl)prop-1-enyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazin-4-yl]acetonitrile;hept-3-yne?
The canonical SMILES for 2-[6-[4-[(E)-2-(1-ethylpiperidin-4-yl)prop-1-enyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazin-4-yl]acetonitrile;hept-3-yne is C=C1C(CC#N)=CC(c2cc(C)c(/C=C(\C)C3CCN(CC)CC3)c(F)c2)=NN1C=C(C)C.CCC#CCCC.
What is the InChIKey of 2-[6-[4-[(E)-2-(1-ethylpiperidin-4-yl)prop-1-enyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazin-4-yl]acetonitrile;hept-3-yne?
The InChIKey is SWRXFJJTYAJGCT-QMGGKDRNSA-N. The full InChI is InChI=1S/C28H35FN4.C7H12/c1-7-32-12-9-23(10-13-32)20(4)15-26-21(5)14-25(16-27(26)29)28-17-24(8-11-30)22(6)33(31-28)18-19(2)3;1-3-5-7-6-4-2/h14-18,23H,6-10,12-13H2,1-5H3;3-5H2,1-2H3/b20-15+;.
What are the key properties of 2-[6-[4-[(E)-2-(1-ethylpiperidin-4-yl)prop-1-enyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazin-4-yl]acetonitrile;hept-3-yne?
2-[6-[4-[(E)-2-(1-ethylpiperidin-4-yl)prop-1-enyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazin-4-yl]acetonitrile;hept-3-yne has a molecular weight of 542.79 g/mol, XLogP of 8.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(E)-2-(1-ethylpiperidin-4-yl)prop-1-enyl]-3-fluoro-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazin-4-yl]acetonitrile;hept-3-yne is sourced from PubChem (CID 142492116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).