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

C25H36F6N6O2 — CID 171493597

IUPAC3-[[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
SMILESC=C(/N=C\C(=C/C)C(F)(F)F)N1CCN(C(=O)C[C@H](C)N(C)Cc2cc(C(F)(F)F)c(=O)[nH]n2)CC1.CCC
InChIInChI=1S/C22H28F6N6O2.C3H8/c1-5-16(21(23,24)25)12-29-15(3)33-6-8-34(9-7-33)19(35)10-14(2)32(4)13-17-11-18(22(26,27)28)20(36)31-30-17;1-3-2/h5,11-12,14H,3,6-10,13H2,1-2,4H3,(H,31,36);3H2,1-2H3/b16-5+,29-12-;/t14-;/m0./s1
InChIKeyMWEISNWYQHXLIK-SIGQAOOCSA-N
MW566.59 g/mol
LogP4.61
Rot. Bonds8

About 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

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 (PubChem CID 171493597) has the molecular formula C25H36F6N6O2 and a molecular weight of 566.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID171493597
Molecular FormulaC25H36F6N6O2
Molecular Weight566.59 g/mol
Exact Mass566.28
IUPAC Name3-[[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
SMILESC=C(/N=C\C(=C/C)C(F)(F)F)N1CCN(C(=O)C[C@H](C)N(C)Cc2cc(C(F)(F)F)c(=O)[nH]n2)CC1.CCC
InChIInChI=1S/C22H28F6N6O2.C3H8/c1-5-16(21(23,24)25)12-29-15(3)33-6-8-34(9-7-33)19(35)10-14(2)32(4)13-17-11-18(22(26,27)28)20(36)31-30-17;1-3-2/h5,11-12,14H,3,6-10,13H2,1-2,4H3,(H,31,36);3H2,1-2H3/b16-5+,29-12-;/t14-;/m0./s1
InChIKeyMWEISNWYQHXLIK-SIGQAOOCSA-N
XLogP4.61
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]oxymethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493047
ethane;3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493079
3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493080
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
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
5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen
CID 171493513

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/N=C\C(=C/C)C(F)(F)F)N1CCN(C(=O)C[C@H](C)N(C)Cc2cc(C(F)(F)F)c(=O)[nH]n2)CC1.CCC.
What is the InChIKey of 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?
The InChIKey is MWEISNWYQHXLIK-SIGQAOOCSA-N. The full InChI is InChI=1S/C22H28F6N6O2.C3H8/c1-5-16(21(23,24)25)12-29-15(3)33-6-8-34(9-7-33)19(35)10-14(2)32(4)13-17-11-18(22(26,27)28)20(36)31-30-17;1-3-2/h5,11-12,14H,3,6-10,13H2,1-2,4H3,(H,31,36);3H2,1-2H3/b16-5+,29-12-;/t14-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 566.59 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171493597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).