2-fluoro-3-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile

C25H21FN4O3S — CID 118190048

IUPAC2-fluoro-3-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(C#N)c3F)c3c(N4CCOCC4)ccnc32)cc1
InChIInChI=1S/C25H21FN4O3S/c1-17-5-7-19(8-6-17)34(31,32)30-16-21(20-4-2-3-18(15-27)24(20)26)23-22(9-10-28-25(23)30)29-11-13-33-14-12-29/h2-10,16H,11-14H2,1H3
InChIKeyDXVPHHYJVBIJHB-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.10
Rot. Bonds4

About 2-fluoro-3-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile

2-fluoro-3-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 118190048) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-fluoro-3-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID118190048
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC Name2-fluoro-3-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(C#N)c3F)c3c(N4CCOCC4)ccnc32)cc1
InChIInChI=1S/C25H21FN4O3S/c1-17-5-7-19(8-6-17)34(31,32)30-16-21(20-4-2-3-18(15-27)24(20)26)23-22(9-10-28-25(23)30)29-11-13-33-14-12-29/h2-10,16H,11-14H2,1H3
InChIKeyDXVPHHYJVBIJHB-UHFFFAOYSA-N
XLogP4.10
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-3-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]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 2-fluoro-3-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 2-fluoro-3-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 118190048) is 2-fluoro-3-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(C#N)c3F)c3c(N4CCOCC4)ccnc32)cc1.
What is the InChIKey of 2-fluoro-3-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is DXVPHHYJVBIJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c1-17-5-7-19(8-6-17)34(31,32)30-16-21(20-4-2-3-18(15-27)24(20)26)23-22(9-10-28-25(23)30)29-11-13-33-14-12-29/h2-10,16H,11-14H2,1H3.
What are the key properties of 2-fluoro-3-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
2-fluoro-3-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 476.53 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 118190048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).