3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1-N,1-N-dimethylbenzene-1,2-dicarboxamide

C31H27FN4O5S — CID 68694526

About 3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1-N,1-N-dimethylbenzene-1,2-dicarboxamide

3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1-N,1-N-dimethylbenzene-1,2-dicarboxamide (PubChem CID 68694526) has the molecular formula C31H27FN4O5S and a molecular weight of 586.65 g/mol. Its IUPAC name is 3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1-N,1-N-dimethylbenzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1-N,1-N-dimethylbenzene-1,2-dicarboxamide
• PubChem CID: 68694526
• Molecular Formula: C31H27FN4O5S
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.17
• IUPAC Name: 3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1-N,1-N-dimethylbenzene-1,2-dicarboxamide
• SMILES: COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(F)c(C(N)=O)c(C(=O)N(C)C)c3)cc12
• InChI: InChI=1S/C31H27FN4O5S/c1-18-9-11-21(12-10-18)42(39,40)36-17-25(22-7-5-6-8-27(22)41-4)23-14-20(16-34-30(23)36)19-13-24(31(38)35(2)3)28(29(33)37)26(32)15-19/h5-17H,1-4H3,(H2,33,37)
• InChIKey: FMVWZHVETAIEIK-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 124.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1-N,1-N-dimethylbenzene-1,2-dicarboxamide?

The IUPAC name of 3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1-N,1-N-dimethylbenzene-1,2-dicarboxamide (CID 68694526) is 3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1-N,1-N-dimethylbenzene-1,2-dicarboxamide.

What is the SMILES notation for 3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1-N,1-N-dimethylbenzene-1,2-dicarboxamide?

The canonical SMILES for 3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1-N,1-N-dimethylbenzene-1,2-dicarboxamide is COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(F)c(C(N)=O)c(C(=O)N(C)C)c3)cc12.

What is the InChIKey of 3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1-N,1-N-dimethylbenzene-1,2-dicarboxamide?

The InChIKey is FMVWZHVETAIEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O5S/c1-18-9-11-21(12-10-18)42(39,40)36-17-25(22-7-5-6-8-27(22)41-4)23-14-20(16-34-30(23)36)19-13-24(31(38)35(2)3)28(29(33)37)26(32)15-19/h5-17H,1-4H3,(H2,33,37).

What are the key properties of 3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1-N,1-N-dimethylbenzene-1,2-dicarboxamide?

3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1-N,1-N-dimethylbenzene-1,2-dicarboxamide has a molecular weight of 586.65 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1-N,1-N-dimethylbenzene-1,2-dicarboxamide is sourced from PubChem (CID 68694526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).