5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-5-fluoro-2-methylaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;prop-2-enoyl chloride

C₁₃₁H₁₀₈BBr₂ClF₁₄N₁₄O₁₅S₃ — CID 158299413

About 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-5-fluoro-2-methylaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;prop-2-enoyl chloride

5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-5-fluoro-2-methylaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 158299413) has the molecular formula C₁₃₁H₁₀₈BBr₂ClF₁₄N₁₄O₁₅S₃ and a molecular weight of 2686.63 g/mol. Its IUPAC name is 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-5-fluoro-2-methylaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-5-fluoro-2-methylaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;prop-2-enoyl chloride
• PubChem CID: 158299413
• Molecular Formula: C₁₃₁H₁₀₈BBr₂ClF₁₄N₁₄O₁₅S₃
• Molecular Weight: 2686.63 g/mol
• Exact Mass: 2682.52
• IUPAC Name: 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-5-fluoro-2-methylaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cc(F)cc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)c1C.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cc(F)cc(N)c3C)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(F)cc(N)c3C)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.Cc1c(N)cc(F)cc1Br
• InChI: InChI=1S/C28H22F3N3O3S.C27H27BF2N2O5S.C24H18F3N3O2.C21H15BrF2N2O3S.C21H16F3N3O.C7H7BrFN.C3H3ClO/c1-15-4-6-20(7-5-15)38(35,36)34-14-24(22-10-18(29)11-25(31)27(22)37-3)23-8-17(13-33-28(23)34)21-9-19(30)12-26(32)16(21)2;1-16-7-9-19(10-8-16)38(33,34)32-15-22(20-12-18(29)13-23(30)24(20)35-6)21-11-17(14-31-25(21)32)28-36-26(2,3)27(4,5)37-28;1-4-22(31)30-21-9-15(26)6-16(12(21)2)13-5-18-19(11-29-24(18)28-10-13)17-7-14(25)8-20(27)23(17)32-3;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;1-10-14(4-13(23)7-19(10)25)11-3-16-17(9-27-21(16)26-8-11)15-5-12(22)6-18(24)20(15)28-2;1-4-6(8)2-5(9)3-7(4)10;1-2-3(4)5/h4-14H,32H2,1-3H3;7-15H,1-6H3;4-11H,1H2,2-3H3,(H,28,29)(H,30,31);3-11H,1-2H3;3-9H,25H2,1-2H3,(H,26,27);2-3H,10H2,1H3;2H,1H2
• InChIKey: GMHWTFXFBPBWBX-UHFFFAOYSA-N
• XLogP: 30.75
• TPSA: 402.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2686.63
LogP ≤ 5	30.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-bromo-5-fluoro-2-methylaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;prop-2-enoyl chloride?

The IUPAC name of 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-5-fluoro-2-methylaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;prop-2-enoyl chloride (CID 158299413) is 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-5-fluoro-2-methylaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;prop-2-enoyl chloride.

What is the SMILES notation for 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-5-fluoro-2-methylaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;prop-2-enoyl chloride?

The canonical SMILES for 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-5-fluoro-2-methylaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cc(F)cc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)c1C.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cc(F)cc(N)c3C)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(F)cc(N)c3C)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.Cc1c(N)cc(F)cc1Br.

What is the InChIKey of 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-5-fluoro-2-methylaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;prop-2-enoyl chloride?

The InChIKey is GMHWTFXFBPBWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O3S.C27H27BF2N2O5S.C24H18F3N3O2.C21H15BrF2N2O3S.C21H16F3N3O.C7H7BrFN.C3H3ClO/c1-15-4-6-20(7-5-15)38(35,36)34-14-24(22-10-18(29)11-25(31)27(22)37-3)23-8-17(13-33-28(23)34)21-9-19(30)12-26(32)16(21)2;1-16-7-9-19(10-8-16)38(33,34)32-15-22(20-12-18(29)13-23(30)24(20)35-6)21-11-17(14-31-25(21)32)28-36-26(2,3)27(4,5)37-28;1-4-22(31)30-21-9-15(26)6-16(12(21)2)13-5-18-19(11-29-24(18)28-10-13)17-7-14(25)8-20(27)23(17)32-3;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;1-10-14(4-13(23)7-19(10)25)11-3-16-17(9-27-21(16)26-8-11)15-5-12(22)6-18(24)20(15)28-2;1-4-6(8)2-5(9)3-7(4)10;1-2-3(4)5/h4-14H,32H2,1-3H3;7-15H,1-6H3;4-11H,1H2,2-3H3,(H,28,29)(H,30,31);3-11H,1-2H3;3-9H,25H2,1-2H3,(H,26,27);2-3H,10H2,1H3;2H,1H2.

What are the key properties of 5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-5-fluoro-2-methylaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;prop-2-enoyl chloride?

5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-bromo-5-fluoro-2-methylaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 2686.63 g/mol, XLogP of 30.75, 23 rotatable bonds, 6 hydrogen bond donors, and 26 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-bromo-5-fluoro-2-methylaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylaniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-fluoro-2-methylphenyl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 158299413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158299413 — identifiers, structure, computed properties (public domain)

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