(2E,4E)-2-ethenyl-10-[4-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-5-propyldeca-2,4-dienenitrile

C30H42F3N5O — CID 171493415

IUPAC(2E,4E)-2-ethenyl-10-[4-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-5-propyldeca-2,4-dienenitrile
SMILESC=C/C(C#N)=C\C=C(/CCC)CCCCCN(CCC)C(=C)CCNC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C30H42F3N5O/c1-5-11-24(14-13-23(7-3)21-34)12-9-8-10-20-38(19-6-2)22(4)17-18-35-26-16-15-25-27(30(31,32)33)29(39)37-36-28(25)26/h7,13-14,26,35H,3-6,8-12,15-20H2,1-2H3,(H,37,39)/b23-13+,24-14+
InChIKeyJSINLIQROBIRGB-RNIAWFEPSA-N
MW545.69 g/mol
LogP6.90
Rot. Bonds17

About (2E,4E)-2-ethenyl-10-[4-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-5-propyldeca-2,4-dienenitrile

(2E,4E)-2-ethenyl-10-[4-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-5-propyldeca-2,4-dienenitrile (PubChem CID 171493415) has the molecular formula C30H42F3N5O and a molecular weight of 545.69 g/mol. Its IUPAC name is (2E,4E)-2-ethenyl-10-[4-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-5-propyldeca-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-2-ethenyl-10-[4-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-5-propyldeca-2,4-dienenitrile
PubChem CID171493415
Molecular FormulaC30H42F3N5O
Molecular Weight545.69 g/mol
Exact Mass545.33
IUPAC Name(2E,4E)-2-ethenyl-10-[4-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-5-propyldeca-2,4-dienenitrile
SMILESC=C/C(C#N)=C\C=C(/CCC)CCCCCN(CCC)C(=C)CCNC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C30H42F3N5O/c1-5-11-24(14-13-23(7-3)21-34)12-9-8-10-20-38(19-6-2)22(4)17-18-35-26-16-15-25-27(30(31,32)33)29(39)37-36-28(25)26/h7,13-14,26,35H,3-6,8-12,15-20H2,1-2H3,(H,37,39)/b23-13+,24-14+
InChIKeyJSINLIQROBIRGB-RNIAWFEPSA-N
XLogP6.90
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492768
6,6-dimethyl-7-[3-[propyl-[5-[(5Z,7E)-7-(trifluoromethyl)-3,4-dihydroazocin-2-yl]pentyl]amino]but-3-enylamino]-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one;uranium
CID 171493107
(1E,3Z,7Z)-4-methylcycloocta-1,3,7-triene-1-carbonitrile;3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
CID 171493353
(2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile;ethane;uranium
CID 171493409
7-[Ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492769
6,6-dimethyl-7-[3-[propyl-[5-[(5Z,7E)-7-(trifluoromethyl)-3,4-dihydroazocin-2-yl]pentyl]amino]but-3-enylamino]-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one
CID 171493108
(2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile
CID 171493410
7-[Methyl-[3-(nonan-4-ylamino)prop-1-en-2-yl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493596

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-ethenyl-10-[4-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-5-propyldeca-2,4-dienenitrile?
The IUPAC name of (2E,4E)-2-ethenyl-10-[4-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-5-propyldeca-2,4-dienenitrile (CID 171493415) is (2E,4E)-2-ethenyl-10-[4-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-5-propyldeca-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-2-ethenyl-10-[4-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-5-propyldeca-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-2-ethenyl-10-[4-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-5-propyldeca-2,4-dienenitrile is C=C/C(C#N)=C\C=C(/CCC)CCCCCN(CCC)C(=C)CCNC1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of (2E,4E)-2-ethenyl-10-[4-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-5-propyldeca-2,4-dienenitrile?
The InChIKey is JSINLIQROBIRGB-RNIAWFEPSA-N. The full InChI is InChI=1S/C30H42F3N5O/c1-5-11-24(14-13-23(7-3)21-34)12-9-8-10-20-38(19-6-2)22(4)17-18-35-26-16-15-25-27(30(31,32)33)29(39)37-36-28(25)26/h7,13-14,26,35H,3-6,8-12,15-20H2,1-2H3,(H,37,39)/b23-13+,24-14+.
What are the key properties of (2E,4E)-2-ethenyl-10-[4-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-5-propyldeca-2,4-dienenitrile?
(2E,4E)-2-ethenyl-10-[4-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-5-propyldeca-2,4-dienenitrile has a molecular weight of 545.69 g/mol, XLogP of 6.90, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-ethenyl-10-[4-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-5-propyldeca-2,4-dienenitrile is sourced from PubChem (CID 171493415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).