5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C37H35FN4O6S — CID 118537496

IUPAC5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)c(F)cnc3n2S(=O)(=O)c2ccc(C)cc2)ccc1N1CCOCC1
InChIInChI=1S/C37H35FN4O6S/c1-24-3-7-29(8-4-24)49(43,44)42-33(25-5-9-32(35(20-25)45-2)41-13-17-47-18-14-41)21-30-36(31(38)23-40-37(30)42)26-6-10-34(27(19-26)22-39)48-28-11-15-46-16-12-28/h3-10,19-21,23,28H,11-18H2,1-2H3
InChIKeyRWRDGVFGELFHAJ-UHFFFAOYSA-N
MW682.77 g/mol
LogP6.33
Rot. Bonds8

About 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537496) has the molecular formula C37H35FN4O6S and a molecular weight of 682.77 g/mol. Its IUPAC name is 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537496
Molecular FormulaC37H35FN4O6S
Molecular Weight682.77 g/mol
Exact Mass682.23
IUPAC Name5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)c(F)cnc3n2S(=O)(=O)c2ccc(C)cc2)ccc1N1CCOCC1
InChIInChI=1S/C37H35FN4O6S/c1-24-3-7-29(8-4-24)49(43,44)42-33(25-5-9-32(35(20-25)45-2)41-13-17-47-18-14-41)21-30-36(31(38)23-40-37(30)42)26-6-10-34(27(19-26)22-39)48-28-11-15-46-16-12-28/h3-10,19-21,23,28H,11-18H2,1-2H3
InChIKeyRWRDGVFGELFHAJ-UHFFFAOYSA-N
XLogP6.33
TPSA115.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.77
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[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-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537496) is 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)c(F)cnc3n2S(=O)(=O)c2ccc(C)cc2)ccc1N1CCOCC1.
What is the InChIKey of 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is RWRDGVFGELFHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN4O6S/c1-24-3-7-29(8-4-24)49(43,44)42-33(25-5-9-32(35(20-25)45-2)41-13-17-47-18-14-41)21-30-36(31(38)23-40-37(30)42)26-6-10-34(27(19-26)22-39)48-28-11-15-46-16-12-28/h3-10,19-21,23,28H,11-18H2,1-2H3.
What are the key properties of 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 682.77 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-(3-methoxy-4-morpholin-4-ylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).