6-oxo-N-[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]-5-(trifluoromethyl)-1H-pyridazine-3-carboxamide

C23H28F6N6O3 — CID 171493394

IUPAC6-oxo-N-[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]-5-(trifluoromethyl)-1H-pyridazine-3-carboxamide
SMILESC/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CC(C)NC(=O)c2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F
InChIInChI=1S/C23H28F6N6O3/c1-4-6-18(30-13-15(5-2)22(24,25)26)34-7-9-35(10-8-34)19(36)11-14(3)31-21(38)17-12-16(23(27,28)29)20(37)33-32-17/h5-6,12-14H,4,7-11H2,1-3H3,(H,31,38)(H,33,37)/b15-5+,18-6-,30-13-
InChIKeyAEGQUNHUPYXZDK-GOMYLIIKSA-N
MW550.50 g/mol
LogP3.27
Rot. Bonds8

About 6-oxo-N-[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]-5-(trifluoromethyl)-1H-pyridazine-3-carboxamide

6-oxo-N-[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]-5-(trifluoromethyl)-1H-pyridazine-3-carboxamide (PubChem CID 171493394) has the molecular formula C23H28F6N6O3 and a molecular weight of 550.50 g/mol. Its IUPAC name is 6-oxo-N-[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]-5-(trifluoromethyl)-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]-5-(trifluoromethyl)-1H-pyridazine-3-carboxamide
PubChem CID171493394
Molecular FormulaC23H28F6N6O3
Molecular Weight550.50 g/mol
Exact Mass550.21
IUPAC Name6-oxo-N-[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]-5-(trifluoromethyl)-1H-pyridazine-3-carboxamide
SMILESC/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CC(C)NC(=O)c2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F
InChIInChI=1S/C23H28F6N6O3/c1-4-6-18(30-13-15(5-2)22(24,25)26)34-7-9-35(10-8-34)19(36)11-14(3)31-21(38)17-12-16(23(27,28)29)20(37)33-32-17/h5-6,12-14H,4,7-11H2,1-3H3,(H,31,38)(H,33,37)/b15-5+,18-6-,30-13-
InChIKeyAEGQUNHUPYXZDK-GOMYLIIKSA-N
XLogP3.27
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-oxo-N-[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]-5-(trifluoromethyl)-1H-pyridazine-3-carboxamide with MolForge

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Related Compounds

5-(1,1-difluoroethyl)-3-[1-[3-[4-[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]piperazin-1-yl]but-3-enylamino]ethyl]-1H-pyridazin-6-one;methane;molecular hydrogen
CID 171492790
3-[2-[methyl-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492923
4-ethyl-3-[[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493027
3-[1-[methyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493109
3-[[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493113
7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493285
N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide
CID 171493316
3-[1-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493352
3-[[methyl-[(2S)-4-oxo-4-[4-[1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]piperazin-1-yl]butan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;propane
CID 171493597
ethane;N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide
CID 171493627
3-[1-[ethyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493689
5-(1,1-difluoroethyl)-3-[1-[3-[4-[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]piperazin-1-yl]but-3-enylamino]ethyl]-1H-pyridazin-6-one
CID 171492791

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]-5-(trifluoromethyl)-1H-pyridazine-3-carboxamide?
The IUPAC name of 6-oxo-N-[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]-5-(trifluoromethyl)-1H-pyridazine-3-carboxamide (CID 171493394) is 6-oxo-N-[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]-5-(trifluoromethyl)-1H-pyridazine-3-carboxamide.
What is the SMILES notation for 6-oxo-N-[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]-5-(trifluoromethyl)-1H-pyridazine-3-carboxamide?
The canonical SMILES for 6-oxo-N-[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]-5-(trifluoromethyl)-1H-pyridazine-3-carboxamide is C/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CC(C)NC(=O)c2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F.
What is the InChIKey of 6-oxo-N-[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]-5-(trifluoromethyl)-1H-pyridazine-3-carboxamide?
The InChIKey is AEGQUNHUPYXZDK-GOMYLIIKSA-N. The full InChI is InChI=1S/C23H28F6N6O3/c1-4-6-18(30-13-15(5-2)22(24,25)26)34-7-9-35(10-8-34)19(36)11-14(3)31-21(38)17-12-16(23(27,28)29)20(37)33-32-17/h5-6,12-14H,4,7-11H2,1-3H3,(H,31,38)(H,33,37)/b15-5+,18-6-,30-13-.
What are the key properties of 6-oxo-N-[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]-5-(trifluoromethyl)-1H-pyridazine-3-carboxamide?
6-oxo-N-[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]-5-(trifluoromethyl)-1H-pyridazine-3-carboxamide has a molecular weight of 550.50 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]-5-(trifluoromethyl)-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 171493394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).