5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C30H24N4O4S — CID 118537378

IUPAC5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2cccnc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C30H24N4O4S/c31-19-23-17-21(8-9-29(23)38-24-11-15-37-16-12-24)26-10-14-33-30-27(26)18-28(22-5-4-13-32-20-22)34(30)39(35,36)25-6-2-1-3-7-25/h1-10,13-14,17-18,20,24H,11-12,15-16H2
InChIKeyDCFVKCIIHOTGDX-UHFFFAOYSA-N
MW536.61 g/mol
LogP5.43
Rot. Bonds6

About 5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537378) has the molecular formula C30H24N4O4S and a molecular weight of 536.61 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537378
Molecular FormulaC30H24N4O4S
Molecular Weight536.61 g/mol
Exact Mass536.15
IUPAC Name5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2cccnc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C30H24N4O4S/c31-19-23-17-21(8-9-29(23)38-24-11-15-37-16-12-24)26-10-14-33-30-27(26)18-28(22-5-4-13-32-20-22)34(30)39(35,36)25-6-2-1-3-7-25/h1-10,13-14,17-18,20,24H,11-12,15-16H2
InChIKeyDCFVKCIIHOTGDX-UHFFFAOYSA-N
XLogP5.43
TPSA107.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.61
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537378) is 5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2cccnc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is DCFVKCIIHOTGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4S/c31-19-23-17-21(8-9-29(23)38-24-11-15-37-16-12-24)26-10-14-33-30-27(26)18-28(22-5-4-13-32-20-22)34(30)39(35,36)25-6-2-1-3-7-25/h1-10,13-14,17-18,20,24H,11-12,15-16H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 536.61 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-pyridin-3-ylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).