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-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-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

C89H87BBrF6N9O9S5 — CID 160978753

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-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-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-(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-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-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 160978753) has the molecular formula C89H87BBrF6N9O9S5 and a molecular weight of 1791.77 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-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-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-(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-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-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: 160978753
• Molecular Formula: C89H87BBrF6N9O9S5
• Molecular Weight: 1791.77 g/mol
• Exact Mass: 1789.44
• 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-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-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.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(CN4CCCC4)s3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCCC4)s3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12
• InChI: InChI=1S/C30H27F2N3O3S2.C23H21F2N3OS.C21H15BrF2N2O3S.C15H24BNO2S/c1-19-5-8-23(9-6-19)40(36,37)35-18-26(24-14-21(31)15-27(32)29(24)38-2)25-13-20(16-33-30(25)35)28-10-7-22(39-28)17-34-11-3-4-12-34;1-29-22-17(9-15(24)10-20(22)25)19-12-27-23-18(19)8-14(11-26-23)21-5-4-16(30-21)13-28-6-2-3-7-28;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;1-14(2)15(3,4)19-16(18-14)13-8-7-12(20-13)11-17-9-5-6-10-17/h5-10,13-16,18H,3-4,11-12,17H2,1-2H3;4-5,8-12H,2-3,6-7,13H2,1H3,(H,26,27);3-11H,1-2H3;7-8H,5-6,9-11H2,1-4H3
• InChIKey: SZFQFAPZTDFDIE-UHFFFAOYSA-N
• XLogP: 20.64
• TPSA: 188.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1791.77
LogP ≤ 5	20.64
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-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-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-(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-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-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 160978753) 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-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-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-(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-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-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-(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-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-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.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(CN4CCCC4)s3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCCC4)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-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-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 SZFQFAPZTDFDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O3S2.C23H21F2N3OS.C21H15BrF2N2O3S.C15H24BNO2S/c1-19-5-8-23(9-6-19)40(36,37)35-18-26(24-14-21(31)15-27(32)29(24)38-2)25-13-20(16-33-30(25)35)28-10-7-22(39-28)17-34-11-3-4-12-34;1-29-22-17(9-15(24)10-20(22)25)19-12-27-23-18(19)8-14(11-26-23)21-5-4-16(30-21)13-28-6-2-3-7-28;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;1-14(2)15(3,4)19-16(18-14)13-8-7-12(20-13)11-17-9-5-6-10-17/h5-10,13-16,18H,3-4,11-12,17H2,1-2H3;4-5,8-12H,2-3,6-7,13H2,1H3,(H,26,27);3-11H,1-2H3;7-8H,5-6,9-11H2,1-4H3.

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-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-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-(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-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-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 1791.77 g/mol, XLogP of 20.64, 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-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-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 160978753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).