5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-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

C92H87BBrF6N9O12S5 — CID 159806118

About 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-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-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-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 159806118) has the molecular formula C92H87BBrF6N9O12S5 and a molecular weight of 1875.80 g/mol. Its IUPAC name is 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-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-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-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: 159806118
• Molecular Formula: C92H87BBrF6N9O12S5
• Molecular Weight: 1875.80 g/mol
• Exact Mass: 1873.43
• IUPAC Name: 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-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.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(-c4ccc(CN5CCCCC5)s4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(Br)cnc32)cc1.FC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5ccc(CN6CCCCC6)s5)cc34)c2O1
• InChI: InChI=1S/C31H27F2N3O4S2.C24H21F2N3O2S.C21H13BrF2N2O4S.C16H26BNO2S/c1-20-8-11-23(12-9-20)42(37,38)36-19-26(24-6-5-7-27-29(24)40-31(32,33)39-27)25-16-21(17-34-30(25)36)28-13-10-22(41-28)18-35-14-3-2-4-15-35;25-24(26)30-20-6-4-5-17(22(20)31-24)19-13-28-23-18(19)11-15(12-27-23)21-8-7-16(32-21)14-29-9-2-1-3-10-29;1-12-5-7-14(8-6-12)31(27,28)26-11-17(16-9-13(22)10-25-20(16)26)15-3-2-4-18-19(15)30-21(23,24)29-18;1-15(2)16(3,4)20-17(19-15)14-9-8-13(21-14)12-18-10-6-5-7-11-18/h5-13,16-17,19H,2-4,14-15,18H2,1H3;4-8,11-13H,1-3,9-10,14H2,(H,27,28);2-11H,1H3;8-9H,5-7,10-12H2,1-4H3
• InChIKey: NKKKVTDWMCYDGF-UHFFFAOYSA-N
• XLogP: 21.92
• TPSA: 216.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1875.80
LogP ≤ 5	21.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-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-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-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 159806118) is 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-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-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-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-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-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.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(-c4ccc(CN5CCCCC5)s4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc4c3OC(F)(F)O4)c3cc(Br)cnc32)cc1.FC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5ccc(CN6CCCCC6)s5)cc34)c2O1.

What is the InChIKey of 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-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 NKKKVTDWMCYDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N3O4S2.C24H21F2N3O2S.C21H13BrF2N2O4S.C16H26BNO2S/c1-20-8-11-23(12-9-20)42(37,38)36-19-26(24-6-5-7-27-29(24)40-31(32,33)39-27)25-16-21(17-34-30(25)36)28-13-10-22(41-28)18-35-14-3-2-4-15-35;25-24(26)30-20-6-4-5-17(22(20)31-24)19-13-28-23-18(19)11-15(12-27-23)21-8-7-16(32-21)14-29-9-2-1-3-10-29;1-12-5-7-14(8-6-12)31(27,28)26-11-17(16-9-13(22)10-25-20(16)26)15-3-2-4-18-19(15)30-21(23,24)29-18;1-15(2)16(3,4)20-17(19-15)14-9-8-13(21-14)12-18-10-6-5-7-11-18/h5-13,16-17,19H,2-4,14-15,18H2,1H3;4-8,11-13H,1-3,9-10,14H2,(H,27,28);2-11H,1H3;8-9H,5-7,10-12H2,1-4H3.

What are the key properties of 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-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-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-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 1875.80 g/mol, XLogP of 21.92, 16 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-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 159806118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).