4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile

C24H21N5O2S — CID 66888894

IUPAC4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile
SMILESN#Cc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc(N2CCCCC2)n1
InChIInChI=1S/C24H21N5O2S/c25-16-19-14-18(15-23(27-19)28-12-5-2-6-13-28)22-17-29(24-21(22)10-7-11-26-24)32(30,31)20-8-3-1-4-9-20/h1,3-4,7-11,14-15,17H,2,5-6,12-13H2
InChIKeySLXIDDXQUVROLF-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.20
Rot. Bonds4

About 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile

4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile (PubChem CID 66888894) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile
PubChem CID66888894
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile
SMILESN#Cc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc(N2CCCCC2)n1
InChIInChI=1S/C24H21N5O2S/c25-16-19-14-18(15-23(27-19)28-12-5-2-6-13-28)22-17-29(24-21(22)10-7-11-26-24)32(30,31)20-8-3-1-4-9-20/h1,3-4,7-11,14-15,17H,2,5-6,12-13H2
InChIKeySLXIDDXQUVROLF-UHFFFAOYSA-N
XLogP4.20
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile?
The IUPAC name of 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile (CID 66888894) is 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile.
What is the SMILES notation for 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile?
The canonical SMILES for 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile is N#Cc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cc(N2CCCCC2)n1.
What is the InChIKey of 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile?
The InChIKey is SLXIDDXQUVROLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c25-16-19-14-18(15-23(27-19)28-12-5-2-6-13-28)22-17-29(24-21(22)10-7-11-26-24)32(30,31)20-8-3-1-4-9-20/h1,3-4,7-11,14-15,17H,2,5-6,12-13H2.
What are the key properties of 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile?
4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile has a molecular weight of 443.53 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile is sourced from PubChem (CID 66888894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).