[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamic acid

C31H27FN4O6S — CID 91344873

About [2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamic acid

[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamic acid (PubChem CID 91344873) has the molecular formula C31H27FN4O6S and a molecular weight of 602.64 g/mol. Its IUPAC name is [2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamic acid
• PubChem CID: 91344873
• Molecular Formula: C31H27FN4O6S
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.16
• IUPAC Name: [2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamic acid
• SMILES: COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(F)c(NC(=O)O)c(C(=O)N(C)C)c3)cc12
• InChI: InChI=1S/C31H27FN4O6S/c1-18-9-11-21(12-10-18)43(40,41)36-17-25(22-7-5-6-8-27(22)42-4)23-14-20(16-33-29(23)36)19-13-24(30(37)35(2)3)28(26(32)15-19)34-31(38)39/h5-17,34H,1-4H3,(H,38,39)
• InChIKey: JDJDLFHRYOERAE-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamic acid?

The IUPAC name of [2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamic acid (CID 91344873) is [2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamic acid.

What is the SMILES notation for [2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamic acid?

The canonical SMILES for [2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamic acid is COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(F)c(NC(=O)O)c(C(=O)N(C)C)c3)cc12.

What is the InChIKey of [2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamic acid?

The InChIKey is JDJDLFHRYOERAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O6S/c1-18-9-11-21(12-10-18)43(40,41)36-17-25(22-7-5-6-8-27(22)42-4)23-14-20(16-33-29(23)36)19-13-24(30(37)35(2)3)28(26(32)15-19)34-31(38)39/h5-17,34H,1-4H3,(H,38,39).

What are the key properties of [2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamic acid?

[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamic acid has a molecular weight of 602.64 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamic acid is sourced from PubChem (CID 91344873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).