2-(2-chloro-6-fluorophenyl)-1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanone

C22H28ClFN6O2 — CID 122336789

IUPAC2-(2-chloro-6-fluorophenyl)-1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1
InChIInChI=1S/C22H28ClFN6O2/c23-18-2-1-3-19(24)17(18)16-22(32)30-12-10-29(11-13-30)21-5-4-20(25-26-21)28-8-6-27(7-9-28)14-15-31/h1-5,31H,6-16H2
InChIKeyAPWNNKCJYDPFHJ-UHFFFAOYSA-N
MW462.96 g/mol
LogP1.27
Rot. Bonds6

About 2-(2-chloro-6-fluorophenyl)-1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanone (PubChem CID 122336789) has the molecular formula C22H28ClFN6O2 and a molecular weight of 462.96 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanone
PubChem CID122336789
Molecular FormulaC22H28ClFN6O2
Molecular Weight462.96 g/mol
Exact Mass462.19
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1
InChIInChI=1S/C22H28ClFN6O2/c23-18-2-1-3-19(24)17(18)16-22(32)30-12-10-29(11-13-30)21-5-4-20(25-26-21)28-8-6-27(7-9-28)14-15-31/h1-5,31H,6-16H2
InChIKeyAPWNNKCJYDPFHJ-UHFFFAOYSA-N
XLogP1.27
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122350887
2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8004063
2-(2-chloro-6-fluorophenyl)-1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]ethanone
CID 75527325
2-(2-chloro-6-fluorophenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 8779418
2-(2-chloro-6-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343900
2-(2-chloro-6-fluorophenyl)-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91631571
2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537530
(4-chlorophenyl)-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 121053623
2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone
CID 91904653
2-(2-chloro-6-fluorophenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 112766383
2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
CID 8004062
cyclopentyl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336576

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanone (CID 122336789) is 2-(2-chloro-6-fluorophenyl)-1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is APWNNKCJYDPFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN6O2/c23-18-2-1-3-19(24)17(18)16-22(32)30-12-10-29(11-13-30)21-5-4-20(25-26-21)28-8-6-27(7-9-28)14-15-31/h1-5,31H,6-16H2.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 462.96 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122336789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).