2-[2-chloro-4-[2-(2,6-dimethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile

C26H25ClN4O2 — CID 158227014

IUPAC2-[2-chloro-4-[2-(2,6-dimethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile
SMILESCC1CC(CC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)N1
InChIInChI=1S/C26H25ClN4O2/c1-16-10-18(11-17(2)31-16)12-24(32)19-6-7-26(23(27)13-19)33-25-5-3-4-21(22(25)14-28)20-8-9-29-30-15-20/h3-9,13,15-18,31H,10-12H2,1-2H3
InChIKeyXTSBLPXMSOXPIC-UHFFFAOYSA-N
MW460.97 g/mol
LogP5.81
Rot. Bonds6

About 2-[2-chloro-4-[2-(2,6-dimethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile

2-[2-chloro-4-[2-(2,6-dimethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile (PubChem CID 158227014) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-(2,6-dimethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile.

Molecular Properties

Compound Name2-[2-chloro-4-[2-(2,6-dimethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile
PubChem CID158227014
Molecular FormulaC26H25ClN4O2
Molecular Weight460.97 g/mol
Exact Mass460.17
IUPAC Name2-[2-chloro-4-[2-(2,6-dimethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile
SMILESCC1CC(CC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)N1
InChIInChI=1S/C26H25ClN4O2/c1-16-10-18(11-17(2)31-16)12-24(32)19-6-7-26(23(27)13-19)33-25-5-3-4-21(22(25)14-28)20-8-9-29-30-15-20/h3-9,13,15-18,31H,10-12H2,1-2H3
InChIKeyXTSBLPXMSOXPIC-UHFFFAOYSA-N
XLogP5.81
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.97
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-chloro-4-[2-(2,6-dimethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile with MolForge

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Related Compounds

3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine
CID 157104094
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;1-(4-phenoxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 158271260
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile
CID 159528984
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile
CID 159133883
4-[3-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-2-cyanophenyl]pyridine-2-carbonitrile
CID 149195015
2-(2-amino-4-pyridinyl)-6-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile;2-[4-[3-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-2-cyanophenyl]pyrazol-1-yl]acetic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(methylaminomethyl)benzonitrile;bis(2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile)
CID 159960093
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile
CID 158066458
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(oxolan-2-yl)benzonitrile
CID 158194580
5-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-2-methylbenzamide
CID 130286568
4-[3-(5-amino-3-pyridinyl)-2-cyanophenoxy]-3-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 67678986
3-chloro-4-[2-cyano-3-(2-methoxy-4-pyridinyl)phenoxy]-N-(2,2,6,6-tetramethyloxan-4-yl)benzamide
CID 123918769
2-[2-bromo-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(1H-pyrazol-4-yl)benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-ethylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile;2-[3-[2-methyl-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]phenyl]acetonitrile
CID 159528981

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[2-(2,6-dimethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile?
The IUPAC name of 2-[2-chloro-4-[2-(2,6-dimethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile (CID 158227014) is 2-[2-chloro-4-[2-(2,6-dimethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile.
What is the SMILES notation for 2-[2-chloro-4-[2-(2,6-dimethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile?
The canonical SMILES for 2-[2-chloro-4-[2-(2,6-dimethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile is CC1CC(CC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)N1.
What is the InChIKey of 2-[2-chloro-4-[2-(2,6-dimethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile?
The InChIKey is XTSBLPXMSOXPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2/c1-16-10-18(11-17(2)31-16)12-24(32)19-6-7-26(23(27)13-19)33-25-5-3-4-21(22(25)14-28)20-8-9-29-30-15-20/h3-9,13,15-18,31H,10-12H2,1-2H3.
What are the key properties of 2-[2-chloro-4-[2-(2,6-dimethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile?
2-[2-chloro-4-[2-(2,6-dimethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile has a molecular weight of 460.97 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[2-(2,6-dimethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile is sourced from PubChem (CID 158227014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).