5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-bromo-2-fluorophenyl)boronic acid;5-(5-bromo-2-fluorophenyl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide

C125H110BBr4F12N11O18S3 — CID 157316312

About 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-bromo-2-fluorophenyl)boronic acid;5-(5-bromo-2-fluorophenyl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide

5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-bromo-2-fluorophenyl)boronic acid;5-(5-bromo-2-fluorophenyl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide (PubChem CID 157316312) has the molecular formula C125H110BBr4F12N11O18S3 and a molecular weight of 2708.92 g/mol. Its IUPAC name is 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-bromo-2-fluorophenyl)boronic acid;5-(5-bromo-2-fluorophenyl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-bromo-2-fluorophenyl)boronic acid;5-(5-bromo-2-fluorophenyl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide
• PubChem CID: 157316312
• Molecular Formula: C125H110BBr4F12N11O18S3
• Molecular Weight: 2708.92 g/mol
• Exact Mass: 2703.38
• IUPAC Name: 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-bromo-2-fluorophenyl)boronic acid;5-(5-bromo-2-fluorophenyl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide
• SMILES: C/C(=C\Br)C(=O)NC(C)(C)CO.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cc(/C=C(\C)C(=O)NC(C)(C)CO)ccc3F)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(/C=C(\C)C(=O)NC(C)(C)CO)ccc3F)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(Br)ccc3F)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.OB(O)c1cc(Br)ccc1F
• InChI: InChI=1S/C35H32F3N3O5S.C28H26F3N3O3.C27H18BrF3N2O3S.C21H15BrF2N2O3S.C8H14BrNO2.C6H5BBrFO2/c1-20-6-9-25(10-7-20)47(44,45)41-18-29(27-15-24(36)16-31(38)32(27)46-5)28-14-23(17-39-33(28)41)26-13-22(8-11-30(26)37)12-21(2)34(43)40-35(3,4)19-42;1-15(27(36)34-28(2,3)14-35)7-16-5-6-23(30)19(8-16)17-9-21-22(13-33-26(21)32-12-17)20-10-18(29)11-24(31)25(20)37-4;1-15-3-6-19(7-4-15)37(34,35)33-14-23(21-11-18(29)12-25(31)26(21)36-2)22-9-16(13-32-27(22)33)20-10-17(28)5-8-24(20)30;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;1-6(4-9)7(12)10-8(2,3)5-11;8-4-1-2-6(9)5(3-4)7(10)11/h6-18,42H,19H2,1-5H3,(H,40,43);5-13,35H,14H2,1-4H3,(H,32,33)(H,34,36);3-14H,1-2H3;3-11H,1-2H3;4,11H,5H2,1-3H3,(H,10,12);1-3,10-11H/b21-12+;15-7+;;;6-4+
• InChIKey: BDQBNSKXTCLYOC-NMIJSSBQSA-N
• XLogP: 26.09
• TPSA: 409.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2708.92
LogP ≤ 5	26.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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;(5-bromo-2-fluorophenyl)boronic acid;5-(5-bromo-2-fluorophenyl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide?

The IUPAC name of 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-bromo-2-fluorophenyl)boronic acid;5-(5-bromo-2-fluorophenyl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide (CID 157316312) is 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-bromo-2-fluorophenyl)boronic acid;5-(5-bromo-2-fluorophenyl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide.

What is the SMILES notation for 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-bromo-2-fluorophenyl)boronic acid;5-(5-bromo-2-fluorophenyl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide?

The canonical SMILES for 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-bromo-2-fluorophenyl)boronic acid;5-(5-bromo-2-fluorophenyl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide is C/C(=C\Br)C(=O)NC(C)(C)CO.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cc(/C=C(\C)C(=O)NC(C)(C)CO)ccc3F)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(/C=C(\C)C(=O)NC(C)(C)CO)ccc3F)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(Br)ccc3F)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.OB(O)c1cc(Br)ccc1F.

What is the InChIKey of 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-bromo-2-fluorophenyl)boronic acid;5-(5-bromo-2-fluorophenyl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide?

The InChIKey is BDQBNSKXTCLYOC-NMIJSSBQSA-N. The full InChI is InChI=1S/C35H32F3N3O5S.C28H26F3N3O3.C27H18BrF3N2O3S.C21H15BrF2N2O3S.C8H14BrNO2.C6H5BBrFO2/c1-20-6-9-25(10-7-20)47(44,45)41-18-29(27-15-24(36)16-31(38)32(27)46-5)28-14-23(17-39-33(28)41)26-13-22(8-11-30(26)37)12-21(2)34(43)40-35(3,4)19-42;1-15(27(36)34-28(2,3)14-35)7-16-5-6-23(30)19(8-16)17-9-21-22(13-33-26(21)32-12-17)20-10-18(29)11-24(31)25(20)37-4;1-15-3-6-19(7-4-15)37(34,35)33-14-23(21-11-18(29)12-25(31)26(21)36-2)22-9-16(13-32-27(22)33)20-10-17(28)5-8-24(20)30;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;1-6(4-9)7(12)10-8(2,3)5-11;8-4-1-2-6(9)5(3-4)7(10)11/h6-18,42H,19H2,1-5H3,(H,40,43);5-13,35H,14H2,1-4H3,(H,32,33)(H,34,36);3-14H,1-2H3;3-11H,1-2H3;4,11H,5H2,1-3H3,(H,10,12);1-3,10-11H/b21-12+;15-7+;;;6-4+;.

What are the key properties of 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-bromo-2-fluorophenyl)boronic acid;5-(5-bromo-2-fluorophenyl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide?

5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-bromo-2-fluorophenyl)boronic acid;5-(5-bromo-2-fluorophenyl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide has a molecular weight of 2708.92 g/mol, XLogP of 26.09, 29 rotatable bonds, 9 hydrogen bond donors, and 25 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;(5-bromo-2-fluorophenyl)boronic acid;5-(5-bromo-2-fluorophenyl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(E)-3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide;(E)-3-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide is sourced from PubChem (CID 157316312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).