3-[5-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

C19H19N5O2S — CID 166631770

IUPAC3-[5-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCS(=O)(=O)N1CCN(c2cnc3[nH]cc(-c4cccc(C#N)c4)c3c2)CC1
InChIInChI=1S/C19H19N5O2S/c1-27(25,26)24-7-5-23(6-8-24)16-10-17-18(13-22-19(17)21-12-16)15-4-2-3-14(9-15)11-20/h2-4,9-10,12-13H,5-8H2,1H3,(H,21,22)
InChIKeySWNKWVQSQUYQJI-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.18
Rot. Bonds3

About 3-[5-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

3-[5-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 166631770) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-[5-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID166631770
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name3-[5-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCS(=O)(=O)N1CCN(c2cnc3[nH]cc(-c4cccc(C#N)c4)c3c2)CC1
InChIInChI=1S/C19H19N5O2S/c1-27(25,26)24-7-5-23(6-8-24)16-10-17-18(13-22-19(17)21-12-16)15-4-2-3-14(9-15)11-20/h2-4,9-10,12-13H,5-8H2,1H3,(H,21,22)
InChIKeySWNKWVQSQUYQJI-UHFFFAOYSA-N
XLogP2.18
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[5-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 166631770) is 3-[5-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is CS(=O)(=O)N1CCN(c2cnc3[nH]cc(-c4cccc(C#N)c4)c3c2)CC1.
What is the InChIKey of 3-[5-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is SWNKWVQSQUYQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-27(25,26)24-7-5-23(6-8-24)16-10-17-18(13-22-19(17)21-12-16)15-4-2-3-14(9-15)11-20/h2-4,9-10,12-13H,5-8H2,1H3,(H,21,22).
What are the key properties of 3-[5-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
3-[5-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 381.46 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 166631770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).