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-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperidine

C92H93BBrF6N9O9S5 — CID 159394804

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-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperidine

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-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperidine (PubChem CID 159394804) has the molecular formula C92H93BBrF6N9O9S5 and a molecular weight of 1833.85 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-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperidine.

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-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperidine
• PubChem CID: 159394804
• Molecular Formula: C92H93BBrF6N9O9S5
• Molecular Weight: 1833.85 g/mol
• Exact Mass: 1831.49
• 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-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperidine
• SMILES: CC1(C)OB(c2ccc(CN3CCCCC3)s2)OC1(C)C.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(CN4CCCCC4)s3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCCCC4)s3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12
• InChI: InChI=1S/C31H29F2N3O3S2.C24H23F2N3OS.C21H15BrF2N2O3S.C16H26BNO2S/c1-20-6-9-24(10-7-20)41(37,38)36-19-27(25-15-22(32)16-28(33)30(25)39-2)26-14-21(17-34-31(26)36)29-11-8-23(40-29)18-35-12-4-3-5-13-35;1-30-23-18(10-16(25)11-21(23)26)20-13-28-24-19(20)9-15(12-27-24)22-6-5-17(31-22)14-29-7-3-2-4-8-29;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;1-15(2)16(3,4)20-17(19-15)14-9-8-13(21-14)12-18-10-6-5-7-11-18/h6-11,14-17,19H,3-5,12-13,18H2,1-2H3;5-6,9-13H,2-4,7-8,14H2,1H3,(H,27,28);3-11H,1-2H3;8-9H,5-7,10-12H2,1-4H3
• InChIKey: LMOPNOCNMJDULW-UHFFFAOYSA-N
• XLogP: 21.81
• TPSA: 188.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1833.85
LogP ≤ 5	21.81
H-Bond Donors ≤ 5	1
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-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperidine?

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-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperidine (CID 159394804) 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-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperidine.

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-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperidine?

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-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperidine is CC1(C)OB(c2ccc(CN3CCCCC3)s2)OC1(C)C.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(CN4CCCCC4)s3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCCCC4)s3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.

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-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperidine?

The InChIKey is LMOPNOCNMJDULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N3O3S2.C24H23F2N3OS.C21H15BrF2N2O3S.C16H26BNO2S/c1-20-6-9-24(10-7-20)41(37,38)36-19-27(25-15-22(32)16-28(33)30(25)39-2)26-14-21(17-34-31(26)36)29-11-8-23(40-29)18-35-12-4-3-5-13-35;1-30-23-18(10-16(25)11-21(23)26)20-13-28-24-19(20)9-15(12-27-24)22-6-5-17(31-22)14-29-7-3-2-4-8-29;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;1-15(2)16(3,4)20-17(19-15)14-9-8-13(21-14)12-18-10-6-5-7-11-18/h6-11,14-17,19H,3-5,12-13,18H2,1-2H3;5-6,9-13H,2-4,7-8,14H2,1H3,(H,27,28);3-11H,1-2H3;8-9H,5-7,10-12H2,1-4H3.

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-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperidine?

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-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperidine has a molecular weight of 1833.85 g/mol, XLogP of 21.81, 19 rotatable bonds, 1 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-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;1-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperidine is sourced from PubChem (CID 159394804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).