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

C37H32N4O6S — CID 118537554

IUPAC5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(OC4CCOCC4)c(C#N)c2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C37H32N4O6S/c38-23-27-20-25(6-8-35(27)46-29-11-16-44-17-12-29)32-10-15-40-37-33(32)22-34(41(37)48(42,43)31-4-2-1-3-5-31)26-7-9-36(28(21-26)24-39)47-30-13-18-45-19-14-30/h1-10,15,20-22,29-30H,11-14,16-19H2
InChIKeyPFAKDYUOAGQDSO-UHFFFAOYSA-N
MW660.75 g/mol
LogP6.47
Rot. Bonds8

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

5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537554) has the molecular formula C37H32N4O6S and a molecular weight of 660.75 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537554
Molecular FormulaC37H32N4O6S
Molecular Weight660.75 g/mol
Exact Mass660.20
IUPAC Name5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(OC4CCOCC4)c(C#N)c2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C37H32N4O6S/c38-23-27-20-25(6-8-35(27)46-29-11-16-44-17-12-29)32-10-15-40-37-33(32)22-34(41(37)48(42,43)31-4-2-1-3-5-31)26-7-9-36(28(21-26)24-39)47-30-13-18-45-19-14-30/h1-10,15,20-22,29-30H,11-14,16-19H2
InChIKeyPFAKDYUOAGQDSO-UHFFFAOYSA-N
XLogP6.47
TPSA136.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.75
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537554) is 5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(OC4CCOCC4)c(C#N)c2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is PFAKDYUOAGQDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O6S/c38-23-27-20-25(6-8-35(27)46-29-11-16-44-17-12-29)32-10-15-40-37-33(32)22-34(41(37)48(42,43)31-4-2-1-3-5-31)26-7-9-36(28(21-26)24-39)47-30-13-18-45-19-14-30/h1-10,15,20-22,29-30H,11-14,16-19H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 660.75 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).