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

C34H45FN4 — CID 142492196

IUPACethane;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
SMILESC=C1C(C#N)=CC(c2cc(C)c(/C=C(\C(C#CCC)CC)C3CCN(C)CC3)c(F)c2)=NN1C=C(C)C.CC
InChIInChI=1S/C32H39FN4.C2H6/c1-8-10-11-25(9-2)30(26-12-14-36(7)15-13-26)19-29-23(5)16-27(17-31(29)33)32-18-28(20-34)24(6)37(35-32)21-22(3)4;1-2/h16-19,21,25-26H,6,8-9,12-15H2,1-5,7H3;1-2H3/b30-19+;
InChIKeyDPFRBPVNYZONSD-QUIZVCAPSA-N
MW528.76 g/mol
LogP8.23
Rot. Bonds6

About 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

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 (PubChem CID 142492196) has the molecular formula C34H45FN4 and a molecular weight of 528.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID142492196
Molecular FormulaC34H45FN4
Molecular Weight528.76 g/mol
Exact Mass528.36
IUPAC Nameethane;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
SMILESC=C1C(C#N)=CC(c2cc(C)c(/C=C(\C(C#CCC)CC)C3CCN(C)CC3)c(F)c2)=NN1C=C(C)C.CC
InChIInChI=1S/C32H39FN4.C2H6/c1-8-10-11-25(9-2)30(26-12-14-36(7)15-13-26)19-29-23(5)16-27(17-31(29)33)32-18-28(20-34)24(6)37(35-32)21-22(3)4;1-2/h16-19,21,25-26H,6,8-9,12-15H2,1-5,7H3;1-2H3/b30-19+;
InChIKeyDPFRBPVNYZONSD-QUIZVCAPSA-N
XLogP8.23
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.76
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C(C#N)=CC(c2cc(C)c(/C=C(\C(C#CCC)CC)C3CCN(C)CC3)c(F)c2)=NN1C=C(C)C.CC.
What is the InChIKey of 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?
The InChIKey is DPFRBPVNYZONSD-QUIZVCAPSA-N. The full InChI is InChI=1S/C32H39FN4.C2H6/c1-8-10-11-25(9-2)30(26-12-14-36(7)15-13-26)19-29-23(5)16-27(17-31(29)33)32-18-28(20-34)24(6)37(35-32)21-22(3)4;1-2/h16-19,21,25-26H,6,8-9,12-15H2,1-5,7H3;1-2H3/b30-19+;.
What are the key properties of 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?
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 has a molecular weight of 528.76 g/mol, XLogP of 8.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142492196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).