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

C89H81BBrF6N9O12S5 — CID 159328449

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

5-bromo-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-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]pyrrolidine (PubChem CID 159328449) has the molecular formula C89H81BBrF6N9O12S5 and a molecular weight of 1833.72 g/mol. Its IUPAC name is 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-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]pyrrolidine.

Molecular Properties

• Compound Name: 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-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]pyrrolidine
• PubChem CID: 159328449
• Molecular Formula: C89H81BBrF6N9O12S5
• Molecular Weight: 1833.72 g/mol
• Exact Mass: 1831.38
• IUPAC Name: 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-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]pyrrolidine
• SMILES: CC1(C)OB(c2ccc(CN3CCCC3)s2)OC1(C)C.Cc1ccc(S(=O)(=O)n2cc(-c3ccc4c(c3)OC(F)(F)O4)c3cc(-c4ccc(CN5CCCC5)s4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccc4c(c3)OC(F)(F)O4)c3cc(Br)cnc32)cc1.FC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5ccc(CN6CCCC6)s5)cc34)cc2O1
• InChI: InChI=1S/C30H25F2N3O4S2.C23H19F2N3O2S.C21H13BrF2N2O4S.C15H24BNO2S/c1-19-4-8-23(9-5-19)41(36,37)35-18-25(20-6-10-26-27(15-20)39-30(31,32)38-26)24-14-21(16-33-29(24)35)28-11-7-22(40-28)17-34-12-2-3-13-34;24-23(25)29-19-5-3-14(10-20(19)30-23)18-12-27-22-17(18)9-15(11-26-22)21-6-4-16(31-21)13-28-7-1-2-8-28;1-12-2-5-15(6-3-12)31(27,28)26-11-17(16-9-14(22)10-25-20(16)26)13-4-7-18-19(8-13)30-21(23,24)29-18;1-14(2)15(3,4)19-16(18-14)13-8-7-12(20-13)11-17-9-5-6-10-17/h4-11,14-16,18H,2-3,12-13,17H2,1H3;3-6,9-12H,1-2,7-8,13H2,(H,26,27);2-11H,1H3;7-8H,5-6,9-11H2,1-4H3
• InChIKey: LERBSFGZESNGDX-UHFFFAOYSA-N
• XLogP: 20.75
• TPSA: 216.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1833.72
LogP ≤ 5	20.75
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-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-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]pyrrolidine?

The IUPAC name of 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-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]pyrrolidine (CID 159328449) is 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-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]pyrrolidine.

What is the SMILES notation for 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-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]pyrrolidine?

The canonical SMILES for 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-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]pyrrolidine is CC1(C)OB(c2ccc(CN3CCCC3)s2)OC1(C)C.Cc1ccc(S(=O)(=O)n2cc(-c3ccc4c(c3)OC(F)(F)O4)c3cc(-c4ccc(CN5CCCC5)s4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccc4c(c3)OC(F)(F)O4)c3cc(Br)cnc32)cc1.FC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5ccc(CN6CCCC6)s5)cc34)cc2O1.

What is the InChIKey of 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-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]pyrrolidine?

The InChIKey is LERBSFGZESNGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N3O4S2.C23H19F2N3O2S.C21H13BrF2N2O4S.C15H24BNO2S/c1-19-4-8-23(9-5-19)41(36,37)35-18-25(20-6-10-26-27(15-20)39-30(31,32)38-26)24-14-21(16-33-29(24)35)28-11-7-22(40-28)17-34-12-2-3-13-34;24-23(25)29-19-5-3-14(10-20(19)30-23)18-12-27-22-17(18)9-15(11-26-22)21-6-4-16(31-21)13-28-7-1-2-8-28;1-12-2-5-15(6-3-12)31(27,28)26-11-17(16-9-14(22)10-25-20(16)26)13-4-7-18-19(8-13)30-21(23,24)29-18;1-14(2)15(3,4)19-16(18-14)13-8-7-12(20-13)11-17-9-5-6-10-17/h4-11,14-16,18H,2-3,12-13,17H2,1H3;3-6,9-12H,1-2,7-8,13H2,(H,26,27);2-11H,1H3;7-8H,5-6,9-11H2,1-4H3.

What are the key properties of 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-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]pyrrolidine?

5-bromo-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-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]pyrrolidine has a molecular weight of 1833.72 g/mol, XLogP of 20.75, 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-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-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]pyrrolidine is sourced from PubChem (CID 159328449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).