3-[2-(cyclopentylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile

C22H24N4O2S — CID 68803844

IUPAC3-[2-(cyclopentylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(NC3CCCC3)nn12
InChIInChI=1S/C22H24N4O2S/c1-3-18-11-12-19-20(16-8-6-7-15(13-16)14-23)21(29(2,27)28)22(25-26(18)19)24-17-9-4-5-10-17/h6-8,11-13,17H,3-5,9-10H2,1-2H3,(H,24,25)
InChIKeyKXIQLWIPJBTZRW-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.19
Rot. Bonds5

About 3-[2-(cyclopentylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile

3-[2-(cyclopentylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile (PubChem CID 68803844) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 3-[2-(cyclopentylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(cyclopentylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
PubChem CID68803844
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name3-[2-(cyclopentylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(NC3CCCC3)nn12
InChIInChI=1S/C22H24N4O2S/c1-3-18-11-12-19-20(16-8-6-7-15(13-16)14-23)21(29(2,27)28)22(25-26(18)19)24-17-9-4-5-10-17/h6-8,11-13,17H,3-5,9-10H2,1-2H3,(H,24,25)
InChIKeyKXIQLWIPJBTZRW-UHFFFAOYSA-N
XLogP4.19
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopentylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The IUPAC name of 3-[2-(cyclopentylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile (CID 68803844) is 3-[2-(cyclopentylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(cyclopentylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(cyclopentylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile is CCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(NC3CCCC3)nn12.
What is the InChIKey of 3-[2-(cyclopentylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The InChIKey is KXIQLWIPJBTZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-3-18-11-12-19-20(16-8-6-7-15(13-16)14-23)21(29(2,27)28)22(25-26(18)19)24-17-9-4-5-10-17/h6-8,11-13,17H,3-5,9-10H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-(cyclopentylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
3-[2-(cyclopentylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile has a molecular weight of 408.53 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopentylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile is sourced from PubChem (CID 68803844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).