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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Related Compounds

N-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide
CID 118537670
4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid
CID 118561945
5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 123443117
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile
CID 118537435
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3-methyloxetan-3-yl)methoxy]benzonitrile
CID 118537358
5-[1-(benzenesulfinyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 144973232
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxybenzonitrile;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-pyrrolidin-3-yl]oxybenzonitrile;2-[(3S)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 158664749
1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate
CID 158477944
5-(4-bromo-1-phenylsulfanylpyrrolo[2,3-b]pyridin-2-yl)-2-(oxan-4-yloxy)benzonitrile
CID 144973057
2-(oxan-4-yloxy)-5-[2-[(2-pyridin-3-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 66571459
benzenethiol;5-[2-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 144973270
butyl 3-[2-cyano-4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate
CID 118561941

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).