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

C32H40FN3 — CID 142492201

IUPAC5-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
SMILESC=C1C(C2CC2)=CC(c2cc(F)c(/C=C(\C)C3CCNCC3)c(CC#CCCC)c2)=NN1C=C(C)C
InChIInChI=1S/C32H40FN3/c1-6-7-8-9-10-27-18-28(19-31(33)30(27)17-23(4)25-13-15-34-16-14-25)32-20-29(26-11-12-26)24(5)36(35-32)21-22(2)3/h17-21,25-26,34H,5-7,10-16H2,1-4H3/b23-17+
InChIKeyDNEUBVXNQZDRHZ-HAVVHWLPSA-N
MW485.69 g/mol
LogP7.37
Rot. Bonds7

About 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

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 (PubChem CID 142492201) has the molecular formula C32H40FN3 and a molecular weight of 485.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID142492201
Molecular FormulaC32H40FN3
Molecular Weight485.69 g/mol
Exact Mass485.32
IUPAC Name5-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
SMILESC=C1C(C2CC2)=CC(c2cc(F)c(/C=C(\C)C3CCNCC3)c(CC#CCCC)c2)=NN1C=C(C)C
InChIInChI=1S/C32H40FN3/c1-6-7-8-9-10-27-18-28(19-31(33)30(27)17-23(4)25-13-15-34-16-14-25)32-20-29(26-11-12-26)24(5)36(35-32)21-22(2)3/h17-21,25-26,34H,5-7,10-16H2,1-4H3/b23-17+
InChIKeyDNEUBVXNQZDRHZ-HAVVHWLPSA-N
XLogP7.37
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(Z)-[(4Z)-4-(3-cyclopropyl-5-fluorophenyl)-2-methylhepta-4,6-dien-3-ylidene]amino]-2-N-(1-ethylpiperidin-3-yl)-1-N-methylprop-2-ene-1,2-diamine
CID 162432203
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
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
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-[(Z)-2-[2-fluoro-6-methyl-4-[5-methyl-6-methylidene-1-[(Z)-2-methylpent-1-enyl]pyridazin-3-yl]phenyl]-1-(1,2,3,4-tetrahydropyridin-4-yl)ethenyl]ethanimine
CID 142492535
N-[(E)-4-[[(2E,4Z)-1-[4-cyclopropyl-2-(1-fluoroethyl)phenyl]-2-methylhepta-2,4-dienylidene]amino]but-2-en-2-yl]-2-methyloctan-4-amine
CID 167492995
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C(C2CC2)=CC(c2cc(F)c(/C=C(\C)C3CCNCC3)c(CC#CCCC)c2)=NN1C=C(C)C.
What is the InChIKey of 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?
The InChIKey is DNEUBVXNQZDRHZ-HAVVHWLPSA-N. The full InChI is InChI=1S/C32H40FN3/c1-6-7-8-9-10-27-18-28(19-31(33)30(27)17-23(4)25-13-15-34-16-14-25)32-20-29(26-11-12-26)24(5)36(35-32)21-22(2)3/h17-21,25-26,34H,5-7,10-16H2,1-4H3/b23-17+.
What are the key properties of 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?
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 has a molecular weight of 485.69 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142492201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).