(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

C32H46F3N5O — CID 171493410

IUPAC(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
SMILESC=C/C(C#N)=C\C=C(/CCC)CCCCCN(CCC)C(=C)CCNC1c2n[nH]c(=O)c(C(F)(F)F)c2CC1(C)C
InChIInChI=1S/C32H46F3N5O/c1-7-13-25(16-15-24(9-3)22-36)14-11-10-12-20-40(19-8-2)23(4)17-18-37-29-28-26(21-31(29,5)6)27(32(33,34)35)30(41)39-38-28/h9,15-16,29,37H,3-4,7-8,10-14,17-21H2,1-2,5-6H3,(H,39,41)/b24-15+,25-16+
InChIKeyBRVOVNKQBSPVNZ-FEZYOMQXSA-N
MW573.75 g/mol
LogP7.54
Rot. Bonds17

About (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

(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 (PubChem CID 171493410) has the molecular formula C32H46F3N5O and a molecular weight of 573.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171493410
Molecular FormulaC32H46F3N5O
Molecular Weight573.75 g/mol
Exact Mass573.37
IUPAC Name(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
SMILESC=C/C(C#N)=C\C=C(/CCC)CCCCCN(CCC)C(=C)CCNC1c2n[nH]c(=O)c(C(F)(F)F)c2CC1(C)C
InChIInChI=1S/C32H46F3N5O/c1-7-13-25(16-15-24(9-3)22-36)14-11-10-12-20-40(19-8-2)23(4)17-18-37-29-28-26(21-31(29,5)6)27(32(33,34)35)30(41)39-38-28/h9,15-16,29,37H,3-4,7-8,10-14,17-21H2,1-2,5-6H3,(H,39,41)/b24-15+,25-16+
InChIKeyBRVOVNKQBSPVNZ-FEZYOMQXSA-N
XLogP7.54
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.75
LogP ≤ 57.54
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'}

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C(C#N)=C\C=C(/CCC)CCCCCN(CCC)C(=C)CCNC1c2n[nH]c(=O)c(C(F)(F)F)c2CC1(C)C.
What is the InChIKey of (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?
The InChIKey is BRVOVNKQBSPVNZ-FEZYOMQXSA-N. The full InChI is InChI=1S/C32H46F3N5O/c1-7-13-25(16-15-24(9-3)22-36)14-11-10-12-20-40(19-8-2)23(4)17-18-37-29-28-26(21-31(29,5)6)27(32(33,34)35)30(41)39-38-28/h9,15-16,29,37H,3-4,7-8,10-14,17-21H2,1-2,5-6H3,(H,39,41)/b24-15+,25-16+.
What are the key properties of (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?
(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 has a molecular weight of 573.75 g/mol, XLogP of 7.54, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171493410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).