5-[1-(benzenesulfonyl)-2-[4-(1-cyanocyclopropyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C89H72IN11O10S2 — CID 158943637

IUPAC5-[1-(benzenesulfonyl)-2-[4-(1-cyanocyclopropyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(C5(C#N)CC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(C4(C#N)CC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C35H28N4O4S.C29H24N4O2.C25H20IN3O4S/c36-22-26-20-25(8-11-33(26)43-28-13-18-42-19-14-28)30-12-17-38-34-31(30)21-32(39(34)44(40,41)29-4-2-1-3-5-29)24-6-9-27(10-7-24)35(23-37)15-16-35;30-17-21-15-20(3-6-27(21)35-23-8-13-34-14-9-23)24-7-12-32-28-25(24)16-26(33-28)19-1-4-22(5-2-19)29(18-31)10-11-29;26-24-15-22-21(8-11-28-25(22)29(24)34(30,31)20-4-2-1-3-5-20)17-6-7-23(18(14-17)16-27)33-19-9-12-32-13-10-19/h1-12,17,20-21,28H,13-16,18-19H2;1-7,12,15-16,23H,8-11,13-14H2,(H,32,33);1-8,11,14-15,19H,9-10,12-13H2
InChIKeyJKOGRUAFALZKFC-UHFFFAOYSA-N
MW1646.66 g/mol
LogP17.45
Rot. Bonds17

About 5-[1-(benzenesulfonyl)-2-[4-(1-cyanocyclopropyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[1-(benzenesulfonyl)-2-[4-(1-cyanocyclopropyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 158943637) has the molecular formula C89H72IN11O10S2 and a molecular weight of 1646.66 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-[4-(1-cyanocyclopropyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-[4-(1-cyanocyclopropyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID158943637
Molecular FormulaC89H72IN11O10S2
Molecular Weight1646.66 g/mol
Exact Mass1645.39
IUPAC Name5-[1-(benzenesulfonyl)-2-[4-(1-cyanocyclopropyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(C5(C#N)CC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(C4(C#N)CC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C35H28N4O4S.C29H24N4O2.C25H20IN3O4S/c36-22-26-20-25(8-11-33(26)43-28-13-18-42-19-14-28)30-12-17-38-34-31(30)21-32(39(34)44(40,41)29-4-2-1-3-5-29)24-6-9-27(10-7-24)35(23-37)15-16-35;30-17-21-15-20(3-6-27(21)35-23-8-13-34-14-9-23)24-7-12-32-28-25(24)16-26(33-28)19-1-4-22(5-2-19)29(18-31)10-11-29;26-24-15-22-21(8-11-28-25(22)29(24)34(30,31)20-4-2-1-3-5-20)17-6-7-23(18(14-17)16-27)33-19-9-12-32-13-10-19/h1-12,17,20-21,28H,13-16,18-19H2;1-7,12,15-16,23H,8-11,13-14H2,(H,32,33);1-8,11,14-15,19H,9-10,12-13H2
InChIKeyJKOGRUAFALZKFC-UHFFFAOYSA-N
XLogP17.45
TPSA306.93 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001646.66
LogP ≤ 517.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-[1-(benzenesulfonyl)-2-[4-(1-cyanocyclopropyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Related Compounds

5-(1-(phenylsulfonyl)-2-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 118537378
5-(2-(4-(morpholinomethyl)phenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 118537476
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-pyrrolidin-3-yl]oxybenzonitrile
CID 118537524
5-[1-(Benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-pyrrolidin-3-yloxybenzonitrile
CID 118537526
5-(2-(2,5-dihydro-1H-pyrrol-3-yl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 118537545
5,5'-(1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine-2,4-diyl)bis(2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile)
CID 118537554
N-(5-(4-(3-cyano-4-((tetrahydro-2H-pyran-4-yl)oxy)phenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl)acetamide
CID 118537670
5-(2-(6-aminopyridin-3-yl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 118537685
5-[1-(Benzenesulfonyl)-2-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537698
5-(1-(phenylsulfonyl)-2-(4-(piperazin-1-yl)phenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 118537725
(R)-5-(2-(4-morpholinophenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(pyrrolidin-3-yloxy)benzonitrile
CID 118537731
5-[1-(Benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile
CID 118552000

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-[4-(1-cyanocyclopropyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-[4-(1-cyanocyclopropyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 158943637) is 5-[1-(benzenesulfonyl)-2-[4-(1-cyanocyclopropyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-[4-(1-cyanocyclopropyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-[4-(1-cyanocyclopropyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(C5(C#N)CC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(C4(C#N)CC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-[4-(1-cyanocyclopropyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is JKOGRUAFALZKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4O4S.C29H24N4O2.C25H20IN3O4S/c36-22-26-20-25(8-11-33(26)43-28-13-18-42-19-14-28)30-12-17-38-34-31(30)21-32(39(34)44(40,41)29-4-2-1-3-5-29)24-6-9-27(10-7-24)35(23-37)15-16-35;30-17-21-15-20(3-6-27(21)35-23-8-13-34-14-9-23)24-7-12-32-28-25(24)16-26(33-28)19-1-4-22(5-2-19)29(18-31)10-11-29;26-24-15-22-21(8-11-28-25(22)29(24)34(30,31)20-4-2-1-3-5-20)17-6-7-23(18(14-17)16-27)33-19-9-12-32-13-10-19/h1-12,17,20-21,28H,13-16,18-19H2;1-7,12,15-16,23H,8-11,13-14H2,(H,32,33);1-8,11,14-15,19H,9-10,12-13H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-[4-(1-cyanocyclopropyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-[4-(1-cyanocyclopropyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1646.66 g/mol, XLogP of 17.45, 17 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-[4-(1-cyanocyclopropyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 158943637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).