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

C68H47BBrCl3F6N6O9S5 — CID 159323578

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

5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-chlorothiophen-2-yl)boronic acid;5-(5-chlorothiophen-2-yl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-(5-chlorothiophen-2-yl)-3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159323578) has the molecular formula C68H47BBrCl3F6N6O9S5 and a molecular weight of 1563.55 g/mol. Its IUPAC name is 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-chlorothiophen-2-yl)boronic acid;5-(5-chlorothiophen-2-yl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-(5-chlorothiophen-2-yl)-3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-chlorothiophen-2-yl)boronic acid;5-(5-chlorothiophen-2-yl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-(5-chlorothiophen-2-yl)-3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 159323578
• Molecular Formula: C68H47BBrCl3F6N6O9S5
• Molecular Weight: 1563.55 g/mol
• Exact Mass: 1560.03
• IUPAC Name: 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-chlorothiophen-2-yl)boronic acid;5-(5-chlorothiophen-2-yl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-(5-chlorothiophen-2-yl)-3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(Cl)s3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(Cl)s3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.OB(O)c1ccc(Cl)s1
• InChI: InChI=1S/C25H17ClF2N2O3S2.C21H15BrF2N2O3S.C18H11ClF2N2OS.C4H4BClO2S/c1-14-3-5-17(6-4-14)35(31,32)30-13-20(18-10-16(27)11-21(28)24(18)33-2)19-9-15(12-29-25(19)30)22-7-8-23(26)34-22;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;1-24-17-11(5-10(20)6-14(17)21)13-8-23-18-12(13)4-9(7-22-18)15-2-3-16(19)25-15;6-4-2-1-3(9-4)5(7)8/h3-13H,1-2H3;3-11H,1-2H3;2-8H,1H3,(H,22,23);1-2,7-8H
• InChIKey: LEBOYUQDDYLEON-UHFFFAOYSA-N
• XLogP: 18.20
• TPSA: 200.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1563.55
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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;(5-chlorothiophen-2-yl)boronic acid;5-(5-chlorothiophen-2-yl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-(5-chlorothiophen-2-yl)-3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-chlorothiophen-2-yl)boronic acid;5-(5-chlorothiophen-2-yl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-(5-chlorothiophen-2-yl)-3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 159323578) is 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-chlorothiophen-2-yl)boronic acid;5-(5-chlorothiophen-2-yl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-(5-chlorothiophen-2-yl)-3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.

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

The canonical SMILES for 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-chlorothiophen-2-yl)boronic acid;5-(5-chlorothiophen-2-yl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-(5-chlorothiophen-2-yl)-3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(Cl)s3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(Cl)s3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.OB(O)c1ccc(Cl)s1.

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

The InChIKey is LEBOYUQDDYLEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2N2O3S2.C21H15BrF2N2O3S.C18H11ClF2N2OS.C4H4BClO2S/c1-14-3-5-17(6-4-14)35(31,32)30-13-20(18-10-16(27)11-21(28)24(18)33-2)19-9-15(12-29-25(19)30)22-7-8-23(26)34-22;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;1-24-17-11(5-10(20)6-14(17)21)13-8-23-18-12(13)4-9(7-22-18)15-2-3-16(19)25-15;6-4-2-1-3(9-4)5(7)8/h3-13H,1-2H3;3-11H,1-2H3;2-8H,1H3,(H,22,23);1-2,7-8H.

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

5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(5-chlorothiophen-2-yl)boronic acid;5-(5-chlorothiophen-2-yl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-(5-chlorothiophen-2-yl)-3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1563.55 g/mol, XLogP of 18.20, 13 rotatable bonds, 3 hydrogen bond donors, and 17 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-chlorothiophen-2-yl)boronic acid;5-(5-chlorothiophen-2-yl)-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-(5-chlorothiophen-2-yl)-3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159323578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).