5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid

C86H77BBrF6N9O15S5 — CID 160586646

About 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid

5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid (PubChem CID 160586646) has the molecular formula C86H77BBrF6N9O15S5 and a molecular weight of 1841.65 g/mol. Its IUPAC name is 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid.

Molecular Properties

• Compound Name: 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid
• PubChem CID: 160586646
• Molecular Formula: C86H77BBrF6N9O15S5
• Molecular Weight: 1841.65 g/mol
• Exact Mass: 1839.33
• IUPAC Name: 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid
• SMILES: COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.O=S(=O)(c1cccc(B(O)O)c1)N1CCCC1
• InChI: InChI=1S/C31H27F2N3O5S2.C24H21F2N3O3S.C21H15BrF2N2O3S.C10H14BNO4S/c1-20-8-10-24(11-9-20)43(39,40)36-19-28(26-16-23(32)17-29(33)30(26)41-2)27-15-22(18-34-31(27)36)21-6-5-7-25(14-21)42(37,38)35-12-3-4-13-35;1-32-23-19(11-17(25)12-22(23)26)21-14-28-24-20(21)10-16(13-27-24)15-5-4-6-18(9-15)33(30,31)29-7-2-3-8-29;1-12-3-5-15(6-4-12)30(27,28)26-11-18(17-7-13(22)10-25-21(17)26)16-8-14(23)9-19(24)20(16)29-2;13-11(14)9-4-3-5-10(8-9)17(15,16)12-6-1-2-7-12/h5-11,14-19H,3-4,12-13H2,1-2H3;4-6,9-14H,2-3,7-8H2,1H3,(H,27,28);3-11H,1-2H3;3-5,8,13-14H,1-2,6-7H2
• InChIKey: RCMBXVJAYKHAQI-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 312.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1841.65
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid?

The IUPAC name of 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid (CID 160586646) is 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid.

What is the SMILES notation for 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid?

The canonical SMILES for 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid is COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.O=S(=O)(c1cccc(B(O)O)c1)N1CCCC1.

What is the InChIKey of 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid?

The InChIKey is RCMBXVJAYKHAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N3O5S2.C24H21F2N3O3S.C21H15BrF2N2O3S.C10H14BNO4S/c1-20-8-10-24(11-9-20)43(39,40)36-19-28(26-16-23(32)17-29(33)30(26)41-2)27-15-22(18-34-31(27)36)21-6-5-7-25(14-21)42(37,38)35-12-3-4-13-35;1-32-23-19(11-17(25)12-22(23)26)21-14-28-24-20(21)10-16(13-27-24)15-5-4-6-18(9-15)33(30,31)29-7-2-3-8-29;1-12-3-5-15(6-4-12)30(27,28)26-11-18(17-7-13(22)10-25-21(17)26)16-8-14(23)9-19(24)20(16)29-2;13-11(14)9-4-3-5-10(8-9)17(15,16)12-6-1-2-7-12/h5-11,14-19H,3-4,12-13H2,1-2H3;4-6,9-14H,2-3,7-8H2,1H3,(H,27,28);3-11H,1-2H3;3-5,8,13-14H,1-2,6-7H2.

What are the key properties of 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid?

5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid has a molecular weight of 1841.65 g/mol, XLogP of 15.40, 19 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;(3-pyrrolidin-1-ylsulfonylphenyl)boronic acid is sourced from PubChem (CID 160586646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).