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

C30H39FN4 — CID 142492344

IUPACN-[(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
SMILESC=C/C(C)=C\N1N=C(c2cc(C)c(/C=C(\N=C\C)C3CCN(CCC)CC3)c(F)c2)C=C(C)C1=C
InChIInChI=1S/C30H39FN4/c1-8-13-34-14-11-25(12-15-34)29(32-10-3)19-27-23(6)16-26(18-28(27)31)30-17-22(5)24(7)35(33-30)20-21(4)9-2/h9-10,16-20,25H,2,7-8,11-15H2,1,3-6H3/b21-20-,29-19-,32-10+
InChIKeyNKVKLOFWMFMUAM-KFGTXMPHSA-N
MW474.67 g/mol
LogP7.26
Rot. Bonds8

About 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

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 (PubChem CID 142492344) has the molecular formula C30H39FN4 and a molecular weight of 474.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID142492344
Molecular FormulaC30H39FN4
Molecular Weight474.67 g/mol
Exact Mass474.32
IUPAC NameN-[(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
SMILESC=C/C(C)=C\N1N=C(c2cc(C)c(/C=C(\N=C\C)C3CCN(CCC)CC3)c(F)c2)C=C(C)C1=C
InChIInChI=1S/C30H39FN4/c1-8-13-34-14-11-25(12-15-34)29(32-10-3)19-27-23(6)16-26(18-28(27)31)30-17-22(5)24(7)35(33-30)20-21(4)9-2/h9-10,16-20,25H,2,7-8,11-15H2,1,3-6H3/b21-20-,29-19-,32-10+
InChIKeyNKVKLOFWMFMUAM-KFGTXMPHSA-N
XLogP7.26
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-[3-[3,4-bis(3-methylbutyl)phenyl]-2,4-difluorophenyl]-N-but-1-enyl-N-methyl-2H-pyrazin-1-amine
CID 126707694
(1Z)-1-[2-[[4-[(E)-4-ethenyliminobut-2-en-2-yl]-5-fluoro-2-methylphenyl]methyl]-6-(2-phenylethyl)cyclohexyl]-N,N-dimethylbuta-1,3-dien-1-amine
CID 132239746
(3S)-N-ethyl-4-(3-fluorophenyl)-3-methyl-2-methylidene-1-[2-methyl-5-[6-methyl-3-(piperidin-1-ylmethyl)cyclohepta-1,3,6-trien-1-yl]phenyl]butan-1-imine
CID 142333365
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
5-[(1E)-3-[[4-[1-(3-fluoropiperidin-1-yl)ethenyl]-2,6-dimethylphenyl]methyl]-2-methylbuta-1,3-dienyl]-6-methyl-2,3-dihydropyridine
CID 166764436
4-[2-fluoro-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-methyl-N-propylpent-4-en-1-amine
CID 167265060
N-(3-fluoropropyl)-3-[2-methyl-5-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-prop-1-en-2-ylphenyl]-N-propylbutan-1-amine
CID 167265239
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
N-[(Z)-2-[2-fluoro-6-methyl-4-(4-methyl-6H-cyclopenta[b]pyridin-2-yl)phenyl]-1-piperidin-4-ylethenyl]ethanimine
CID 142492280
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C(C)=C\N1N=C(c2cc(C)c(/C=C(\N=C\C)C3CCN(CCC)CC3)c(F)c2)C=C(C)C1=C.
What is the InChIKey of 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?
The InChIKey is NKVKLOFWMFMUAM-KFGTXMPHSA-N. The full InChI is InChI=1S/C30H39FN4/c1-8-13-34-14-11-25(12-15-34)29(32-10-3)19-27-23(6)16-26(18-28(27)31)30-17-22(5)24(7)35(33-30)20-21(4)9-2/h9-10,16-20,25H,2,7-8,11-15H2,1,3-6H3/b21-20-,29-19-,32-10+.
What are the key properties of 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?
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 has a molecular weight of 474.67 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142492344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).