5-methyl-4-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethoxy]-1H-pyridazin-6-one

C18H23F3N6O5S — CID 152815057

IUPAC5-methyl-4-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethoxy]-1H-pyridazin-6-one
SMILESCc1c(OCCOCCS(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)cn[nH]c1=O
InChIInChI=1S/C18H23F3N6O5S/c1-13-15(12-24-25-16(13)28)32-7-6-31-8-9-33(29,30)27-4-2-26(3-5-27)17-22-10-14(11-23-17)18(19,20)21/h10-12H,2-9H2,1H3,(H,25,28)
InChIKeySSFBIOGMHJKUFY-UHFFFAOYSA-N
MW492.48 g/mol
LogP0.43
Rot. Bonds9

About 5-methyl-4-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethoxy]-1H-pyridazin-6-one

5-methyl-4-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethoxy]-1H-pyridazin-6-one (PubChem CID 152815057) has the molecular formula C18H23F3N6O5S and a molecular weight of 492.48 g/mol. Its IUPAC name is 5-methyl-4-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethoxy]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-methyl-4-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethoxy]-1H-pyridazin-6-one
PubChem CID152815057
Molecular FormulaC18H23F3N6O5S
Molecular Weight492.48 g/mol
Exact Mass492.14
IUPAC Name5-methyl-4-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethoxy]-1H-pyridazin-6-one
SMILESCc1c(OCCOCCS(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)cn[nH]c1=O
InChIInChI=1S/C18H23F3N6O5S/c1-13-15(12-24-25-16(13)28)32-7-6-31-8-9-33(29,30)27-4-2-26(3-5-27)17-22-10-14(11-23-17)18(19,20)21/h10-12H,2-9H2,1H3,(H,25,28)
InChIKeySSFBIOGMHJKUFY-UHFFFAOYSA-N
XLogP0.43
TPSA130.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-1H-pyridazin-6-one
CID 146231730
5-methyl-4-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-1H-pyridazin-6-one
CID 158529969
5-methyl-4-[[(2R,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methoxy]-1H-pyridazin-6-one
CID 161459219
4-[[(2S)-1-[2-hydroxy-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-methyl-1H-pyridazin-6-one
CID 147824860
2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]propan-2-ylamino]pyridazin-3-one
CID 146218655
3-[2-fluoro-2-(1-oxo-2H-phthalazin-5-yl)propoxy]propanal;2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine
CID 165392748
4-[1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218460
5-[[(2S)-1-[2-[4-(5-tert-butylpyrimidin-2-yl)piperazin-1-yl]sulfonylethoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
CID 154826458
methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 153358292
4-[2-[3-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]ethoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170221564
4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-5-methyl-1H-pyridazin-6-one
CID 158463784
5-methyl-4-[[(2S)-1-[3-[(2R)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-1H-pyridazin-6-one
CID 159916171

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethoxy]-1H-pyridazin-6-one?
The IUPAC name of 5-methyl-4-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethoxy]-1H-pyridazin-6-one (CID 152815057) is 5-methyl-4-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethoxy]-1H-pyridazin-6-one.
What is the SMILES notation for 5-methyl-4-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethoxy]-1H-pyridazin-6-one?
The canonical SMILES for 5-methyl-4-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethoxy]-1H-pyridazin-6-one is Cc1c(OCCOCCS(=O)(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)cn[nH]c1=O.
What is the InChIKey of 5-methyl-4-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethoxy]-1H-pyridazin-6-one?
The InChIKey is SSFBIOGMHJKUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O5S/c1-13-15(12-24-25-16(13)28)32-7-6-31-8-9-33(29,30)27-4-2-26(3-5-27)17-22-10-14(11-23-17)18(19,20)21/h10-12H,2-9H2,1H3,(H,25,28).
What are the key properties of 5-methyl-4-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethoxy]-1H-pyridazin-6-one?
5-methyl-4-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethoxy]-1H-pyridazin-6-one has a molecular weight of 492.48 g/mol, XLogP of 0.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethoxy]-1H-pyridazin-6-one is sourced from PubChem (CID 152815057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).