2-[3-ethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile

C22H28FN5 — CID 171780071

IUPAC2-[3-ethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
SMILESCCC1CN(c2cc(CC(C)C)cc(F)c2C#N)CCN1Cc1cccnn1
InChIInChI=1S/C22H28FN5/c1-4-19-15-28(9-8-27(19)14-18-6-5-7-25-26-18)22-12-17(10-16(2)3)11-21(23)20(22)13-24/h5-7,11-12,16,19H,4,8-10,14-15H2,1-3H3
InChIKeyMTJSGJYMKMEYNE-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.79
Rot. Bonds6

About 2-[3-ethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile

2-[3-ethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile (PubChem CID 171780071) has the molecular formula C22H28FN5 and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[3-ethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name2-[3-ethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
PubChem CID171780071
Molecular FormulaC22H28FN5
Molecular Weight381.50 g/mol
Exact Mass381.23
IUPAC Name2-[3-ethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
SMILESCCC1CN(c2cc(CC(C)C)cc(F)c2C#N)CCN1Cc1cccnn1
InChIInChI=1S/C22H28FN5/c1-4-19-15-28(9-8-27(19)14-18-6-5-7-25-26-18)22-12-17(10-16(2)3)11-21(23)20(22)13-24/h5-7,11-12,16,19H,4,8-10,14-15H2,1-3H3
InChIKeyMTJSGJYMKMEYNE-UHFFFAOYSA-N
XLogP3.79
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile?
The IUPAC name of 2-[3-ethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile (CID 171780071) is 2-[3-ethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile.
What is the SMILES notation for 2-[3-ethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile?
The canonical SMILES for 2-[3-ethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile is CCC1CN(c2cc(CC(C)C)cc(F)c2C#N)CCN1Cc1cccnn1.
What is the InChIKey of 2-[3-ethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile?
The InChIKey is MTJSGJYMKMEYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5/c1-4-19-15-28(9-8-27(19)14-18-6-5-7-25-26-18)22-12-17(10-16(2)3)11-21(23)20(22)13-24/h5-7,11-12,16,19H,4,8-10,14-15H2,1-3H3.
What are the key properties of 2-[3-ethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile?
2-[3-ethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile has a molecular weight of 381.50 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile is sourced from PubChem (CID 171780071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).