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

C83H71BBrF6N9O15S5 — CID 158172016

About 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-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-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid (PubChem CID 158172016) has the molecular formula C83H71BBrF6N9O15S5 and a molecular weight of 1799.57 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;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-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-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid
• PubChem CID: 158172016
• Molecular Formula: C83H71BBrF6N9O15S5
• Molecular Weight: 1799.57 g/mol
• Exact Mass: 1797.29
• IUPAC Name: 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccc4c(c3)OC(F)(F)O4)c3cc(-c4ccc(CN5CCOCC5)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(CN6CCOCC6)s5)cc34)cc2O1.OB(O)c1ccc(CN2CCOCC2)s1
• InChI: InChI=1S/C30H25F2N3O5S2.C23H19F2N3O3S.C21H13BrF2N2O4S.C9H14BNO3S/c1-19-2-6-23(7-3-19)42(36,37)35-18-25(20-4-8-26-27(15-20)40-30(31,32)39-26)24-14-21(16-33-29(24)35)28-9-5-22(41-28)17-34-10-12-38-13-11-34;24-23(25)30-19-3-1-14(10-20(19)31-23)18-12-27-22-17(18)9-15(11-26-22)21-4-2-16(32-21)13-28-5-7-29-8-6-28;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;12-10(13)9-2-1-8(15-9)7-11-3-5-14-6-4-11/h2-9,14-16,18H,10-13,17H2,1H3;1-4,9-12H,5-8,13H2,(H,26,27);2-11H,1H3;1-2,12-13H,3-7H2
• InChIKey: FXOKSWQXGZGNGD-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 265.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.57
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

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;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-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-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid (CID 158172016) is 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-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-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-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-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;[5-(morpholin-4-ylmethyl)thiophen-2-yl]boronic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ccc4c(c3)OC(F)(F)O4)c3cc(-c4ccc(CN5CCOCC5)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(CN6CCOCC6)s5)cc34)cc2O1.OB(O)c1ccc(CN2CCOCC2)s1.

What is the InChIKey of 5-bromo-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-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 FXOKSWQXGZGNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N3O5S2.C23H19F2N3O3S.C21H13BrF2N2O4S.C9H14BNO3S/c1-19-2-6-23(7-3-19)42(36,37)35-18-25(20-4-8-26-27(15-20)40-30(31,32)39-26)24-14-21(16-33-29(24)35)28-9-5-22(41-28)17-34-10-12-38-13-11-34;24-23(25)30-19-3-1-14(10-20(19)31-23)18-12-27-22-17(18)9-15(11-26-22)21-4-2-16(32-21)13-28-5-7-29-8-6-28;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;12-10(13)9-2-1-8(15-9)7-11-3-5-14-6-4-11/h2-9,14-16,18H,10-13,17H2,1H3;1-4,9-12H,5-8,13H2,(H,26,27);2-11H,1H3;1-2,12-13H,3-7H2.

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;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-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-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-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 1799.57 g/mol, XLogP of 15.84, 16 rotatable bonds, 3 hydrogen bond donors, and 26 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;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-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 158172016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).