5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid

C83H77BBrF6N9O12S5 — CID 159941526

About 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid

5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid (PubChem CID 159941526) has the molecular formula C83H77BBrF6N9O12S5 and a molecular weight of 1757.62 g/mol. Its IUPAC name is 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid.

Molecular Properties

• Compound Name: 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid
• PubChem CID: 159941526
• Molecular Formula: C83H77BBrF6N9O12S5
• Molecular Weight: 1757.62 g/mol
• Exact Mass: 1755.35
• IUPAC Name: 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid
• SMILES: COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(CN4CCOCC4)s3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCOCC4)s3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.OB(O)c1ccc(CN2CCOCC2)s1
• InChI: InChI=1S/C30H27F2N3O4S2.C23H21F2N3O2S.C21H15BrF2N2O3S.C9H14BNO3S/c1-19-3-6-23(7-4-19)41(36,37)35-18-26(24-14-21(31)15-27(32)29(24)38-2)25-13-20(16-33-30(25)35)28-8-5-22(40-28)17-34-9-11-39-12-10-34;1-29-22-17(9-15(24)10-20(22)25)19-12-27-23-18(19)8-14(11-26-23)21-3-2-16(31-21)13-28-4-6-30-7-5-28;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;12-10(13)9-2-1-8(15-9)7-11-3-5-14-6-4-11/h3-8,13-16,18H,9-12,17H2,1-2H3;2-3,8-12H,4-7,13H2,1H3,(H,26,27);3-11H,1-2H3;1-2,12-13H,3-7H2
• InChIKey: OAYDORQSUPYLLB-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 238.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1757.62
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	3
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-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid?

The IUPAC name of 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid (CID 159941526) is 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid.

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

The canonical SMILES for 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid is COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(CN4CCOCC4)s3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCOCC4)s3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.OB(O)c1ccc(CN2CCOCC2)s1.

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

The InChIKey is OAYDORQSUPYLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O4S2.C23H21F2N3O2S.C21H15BrF2N2O3S.C9H14BNO3S/c1-19-3-6-23(7-4-19)41(36,37)35-18-26(24-14-21(31)15-27(32)29(24)38-2)25-13-20(16-33-30(25)35)28-8-5-22(40-28)17-34-9-11-39-12-10-34;1-29-22-17(9-15(24)10-20(22)25)19-12-27-23-18(19)8-14(11-26-23)21-3-2-16(31-21)13-28-4-6-30-7-5-28;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;12-10(13)9-2-1-8(15-9)7-11-3-5-14-6-4-11/h3-8,13-16,18H,9-12,17H2,1-2H3;2-3,8-12H,4-7,13H2,1H3,(H,26,27);3-11H,1-2H3;1-2,12-13H,3-7H2.

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

5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid has a molecular weight of 1757.62 g/mol, XLogP of 15.73, 19 rotatable bonds, 3 hydrogen bond donors, and 23 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;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid is sourced from PubChem (CID 159941526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).