[2-(difluoromethylsulfanyl)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone

C22H28F2N6O2S — CID 122336714

IUPAC[2-(difluoromethylsulfanyl)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1SC(F)F)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1
InChIInChI=1S/C22H28F2N6O2S/c23-22(24)33-18-4-2-1-3-17(18)21(32)30-13-11-29(12-14-30)20-6-5-19(25-26-20)28-9-7-27(8-10-28)15-16-31/h1-6,22,31H,7-16H2
InChIKeyLFVQDMKBPURYHL-UHFFFAOYSA-N
MW478.57 g/mol
LogP1.87
Rot. Bonds7

About [2-(difluoromethylsulfanyl)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone

[2-(difluoromethylsulfanyl)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone (PubChem CID 122336714) has the molecular formula C22H28F2N6O2S and a molecular weight of 478.57 g/mol. Its IUPAC name is [2-(difluoromethylsulfanyl)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(difluoromethylsulfanyl)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
PubChem CID122336714
Molecular FormulaC22H28F2N6O2S
Molecular Weight478.57 g/mol
Exact Mass478.20
IUPAC Name[2-(difluoromethylsulfanyl)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1SC(F)F)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1
InChIInChI=1S/C22H28F2N6O2S/c23-22(24)33-18-4-2-1-3-17(18)21(32)30-13-11-29(12-14-30)20-6-5-19(25-26-20)28-9-7-27(8-10-28)15-16-31/h1-6,22,31H,7-16H2
InChIKeyLFVQDMKBPURYHL-UHFFFAOYSA-N
XLogP1.87
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122341087
[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
CID 122336718
(4-chlorophenyl)-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 121053623
[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 121053608
1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336725
[2-(difluoromethylsulfanyl)phenyl]-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337268
(2-chlorophenyl)-[4-[6-(4-ethylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121038209
3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122336697
(2-fluorophenyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292349
cyclopentyl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336576
2-[4-[6-(4-benzylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanol
CID 171701163
[3-(4-fluorophenoxy)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336790

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethylsulfanyl)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of [2-(difluoromethylsulfanyl)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone (CID 122336714) is [2-(difluoromethylsulfanyl)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(difluoromethylsulfanyl)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(difluoromethylsulfanyl)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone is O=C(c1ccccc1SC(F)F)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1.
What is the InChIKey of [2-(difluoromethylsulfanyl)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?
The InChIKey is LFVQDMKBPURYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6O2S/c23-22(24)33-18-4-2-1-3-17(18)21(32)30-13-11-29(12-14-30)20-6-5-19(25-26-20)28-9-7-27(8-10-28)15-16-31/h1-6,22,31H,7-16H2.
What are the key properties of [2-(difluoromethylsulfanyl)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?
[2-(difluoromethylsulfanyl)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone has a molecular weight of 478.57 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethylsulfanyl)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122336714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).