3-(7-ethyl-3-methylsulfonyl-2-pyrrolidin-1-ylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile

C21H22N4O2S — CID 68802595

IUPAC3-(7-ethyl-3-methylsulfonyl-2-pyrrolidin-1-ylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(N3CCCC3)nn12
InChIInChI=1S/C21H22N4O2S/c1-3-17-9-10-18-19(16-8-6-7-15(13-16)14-22)20(28(2,26)27)21(23-25(17)18)24-11-4-5-12-24/h6-10,13H,3-5,11-12H2,1-2H3
InChIKeyUZWMMHYOZVOMQW-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.44
Rot. Bonds4

About 3-(7-ethyl-3-methylsulfonyl-2-pyrrolidin-1-ylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile

3-(7-ethyl-3-methylsulfonyl-2-pyrrolidin-1-ylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile (PubChem CID 68802595) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-(7-ethyl-3-methylsulfonyl-2-pyrrolidin-1-ylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(7-ethyl-3-methylsulfonyl-2-pyrrolidin-1-ylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile
PubChem CID68802595
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name3-(7-ethyl-3-methylsulfonyl-2-pyrrolidin-1-ylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(N3CCCC3)nn12
InChIInChI=1S/C21H22N4O2S/c1-3-17-9-10-18-19(16-8-6-7-15(13-16)14-22)20(28(2,26)27)21(23-25(17)18)24-11-4-5-12-24/h6-10,13H,3-5,11-12H2,1-2H3
InChIKeyUZWMMHYOZVOMQW-UHFFFAOYSA-N
XLogP3.44
TPSA78.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(7-ethyl-3-methylsulfonyl-2-pyrrolidin-1-ylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile?
The IUPAC name of 3-(7-ethyl-3-methylsulfonyl-2-pyrrolidin-1-ylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile (CID 68802595) is 3-(7-ethyl-3-methylsulfonyl-2-pyrrolidin-1-ylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile.
What is the SMILES notation for 3-(7-ethyl-3-methylsulfonyl-2-pyrrolidin-1-ylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile?
The canonical SMILES for 3-(7-ethyl-3-methylsulfonyl-2-pyrrolidin-1-ylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile is CCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(N3CCCC3)nn12.
What is the InChIKey of 3-(7-ethyl-3-methylsulfonyl-2-pyrrolidin-1-ylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile?
The InChIKey is UZWMMHYOZVOMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-3-17-9-10-18-19(16-8-6-7-15(13-16)14-22)20(28(2,26)27)21(23-25(17)18)24-11-4-5-12-24/h6-10,13H,3-5,11-12H2,1-2H3.
What are the key properties of 3-(7-ethyl-3-methylsulfonyl-2-pyrrolidin-1-ylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile?
3-(7-ethyl-3-methylsulfonyl-2-pyrrolidin-1-ylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile has a molecular weight of 394.50 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-ethyl-3-methylsulfonyl-2-pyrrolidin-1-ylpyrrolo[1,2-b]pyridazin-4-yl)benzonitrile is sourced from PubChem (CID 68802595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).