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

C28H35FN4 — CID 142492117

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
SMILESC=C1C(CC#N)=CC(c2cc(C)c(/C=C(\C)C3CCN(CC)CC3)c(F)c2)=NN1C=C(C)C
InChIInChI=1S/C28H35FN4/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/h14-18,23H,6-10,12-13H2,1-5H3/b20-15+
InChIKeyUVVGSZSEQLOQBZ-HMMYKYKNSA-N
MW446.61 g/mol
LogP6.57
Rot. Bonds6

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

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 (PubChem CID 142492117) has the molecular formula C28H35FN4 and a molecular weight of 446.61 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.

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
PubChem CID142492117
Molecular FormulaC28H35FN4
Molecular Weight446.61 g/mol
Exact Mass446.28
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
SMILESC=C1C(CC#N)=CC(c2cc(C)c(/C=C(\C)C3CCN(CC)CC3)c(F)c2)=NN1C=C(C)C
InChIInChI=1S/C28H35FN4/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/h14-18,23H,6-10,12-13H2,1-5H3/b20-15+
InChIKeyUVVGSZSEQLOQBZ-HMMYKYKNSA-N
XLogP6.57
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
4-[1-[1-[4-ethyl-2-methyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]-4-fluoropiperidin-4-yl]benzonitrile
CID 134513179
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
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
2-[(E)-1-[2-fluoro-6-methyl-4-[5-methyl-6-methylidene-1-(2-methylprop-1-enyl)pyridazin-3-yl]phenyl]prop-1-en-2-yl]-2,7-diazaspiro[3.5]nonane
CID 142492414
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
N-[(E)-[(2E)-1-(2,5-dimethylphenyl)-3-piperidin-1-ylpenta-2,4-dienylidene]amino]-N-methylmethanamine
CID 134379605
4-[1-[1-[5-[(E)-N-[(E)-butan-2-ylideneamino]-C-methylcarbonimidoyl]-4-cyclobutyl-2-methylphenyl]ethenyl]piperidin-4-yl]benzonitrile
CID 134513198
4-[1-[1-[2,4-dimethyl-5-[(E)-C-methyl-N-(methylideneamino)carbonimidoyl]phenyl]ethenyl]piperidin-4-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 134513264

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?
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 (CID 142492117) 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.
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?
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 is C=C1C(CC#N)=CC(c2cc(C)c(/C=C(\C)C3CCN(CC)CC3)c(F)c2)=NN1C=C(C)C.
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?
The InChIKey is UVVGSZSEQLOQBZ-HMMYKYKNSA-N. The full InChI is InChI=1S/C28H35FN4/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/h14-18,23H,6-10,12-13H2,1-5H3/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?
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 has a molecular weight of 446.61 g/mol, XLogP of 6.57, 6 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 is sourced from PubChem (CID 142492117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).