2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine;2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;(3,5-difluoro-2-methoxyphenyl)boronic acid;N-[3-[7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid

C84H64B2Br3F8IN14O14S2 — CID 159332626

About 2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine;2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;(3,5-difluoro-2-methoxyphenyl)boronic acid;N-[3-[7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid

2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine;2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;(3,5-difluoro-2-methoxyphenyl)boronic acid;N-[3-[7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (PubChem CID 159332626) has the molecular formula C84H64B2Br3F8IN14O14S2 and a molecular weight of 2097.88 g/mol. Its IUPAC name is 2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine;2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;(3,5-difluoro-2-methoxyphenyl)boronic acid;N-[3-[7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.

Molecular Properties

• Compound Name: 2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine;2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;(3,5-difluoro-2-methoxyphenyl)boronic acid;N-[3-[7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
• PubChem CID: 159332626
• Molecular Formula: C84H64B2Br3F8IN14O14S2
• Molecular Weight: 2097.88 g/mol
• Exact Mass: 2094.08
• IUPAC Name: 2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine;2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;(3,5-difluoro-2-methoxyphenyl)boronic acid;N-[3-[7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid
• SMILES: C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3n2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(Br)nc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)nc12.COc1c(F)cc(F)cc1B(O)O.Cc1ccc(S(=O)(=O)n2cc(I)c3nc(Br)cnc32)cc1
• InChI: InChI=1S/C22H16F2N4O2.C20H14BrF2N3O3S.C13H8BrF2N3O.C13H9BrIN3O2S.C9H10BNO3.C7H7BF2O3/c1-3-19(29)27-14-6-4-5-12(7-14)18-11-26-22-20(28-18)16(10-25-22)15-8-13(23)9-17(24)21(15)30-2;1-11-3-5-13(6-4-11)30(27,28)26-10-15(18-20(26)24-9-17(21)25-18)14-7-12(22)8-16(23)19(14)29-2;1-20-12-7(2-6(15)3-9(12)16)8-4-17-13-11(8)19-10(14)5-18-13;1-8-2-4-9(5-3-8)21(19,20)18-7-10(15)12-13(18)16-6-11(14)17-12;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14;1-13-7-5(8(11)12)2-4(9)3-6(7)10/h3-11H,1H2,2H3,(H,25,26)(H,27,29);3-10H,1-2H3;2-5H,1H3,(H,17,18);2-7H,1H3;2-6,13-14H,1H2,(H,11,12);2-3,11-12H,1H3
• InChIKey: LFDKFDLKTFBLJT-UHFFFAOYSA-N
• XLogP: 15.56
• TPSA: 388.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2097.88
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine;2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;(3,5-difluoro-2-methoxyphenyl)boronic acid;N-[3-[7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

The IUPAC name of 2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine;2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;(3,5-difluoro-2-methoxyphenyl)boronic acid;N-[3-[7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid (CID 159332626) is 2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine;2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;(3,5-difluoro-2-methoxyphenyl)boronic acid;N-[3-[7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid.

What is the SMILES notation for 2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine;2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;(3,5-difluoro-2-methoxyphenyl)boronic acid;N-[3-[7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

The canonical SMILES for 2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine;2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;(3,5-difluoro-2-methoxyphenyl)boronic acid;N-[3-[7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3n2)c1.C=CC(=O)Nc1cccc(B(O)O)c1.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(Br)nc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)nc12.COc1c(F)cc(F)cc1B(O)O.Cc1ccc(S(=O)(=O)n2cc(I)c3nc(Br)cnc32)cc1.

What is the InChIKey of 2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine;2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;(3,5-difluoro-2-methoxyphenyl)boronic acid;N-[3-[7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

The InChIKey is LFDKFDLKTFBLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O2.C20H14BrF2N3O3S.C13H8BrF2N3O.C13H9BrIN3O2S.C9H10BNO3.C7H7BF2O3/c1-3-19(29)27-14-6-4-5-12(7-14)18-11-26-22-20(28-18)16(10-25-22)15-8-13(23)9-17(24)21(15)30-2;1-11-3-5-13(6-4-11)30(27,28)26-10-15(18-20(26)24-9-17(21)25-18)14-7-12(22)8-16(23)19(14)29-2;1-20-12-7(2-6(15)3-9(12)16)8-4-17-13-11(8)19-10(14)5-18-13;1-8-2-4-9(5-3-8)21(19,20)18-7-10(15)12-13(18)16-6-11(14)17-12;1-2-9(12)11-8-5-3-4-7(6-8)10(13)14;1-13-7-5(8(11)12)2-4(9)3-6(7)10/h3-11H,1H2,2H3,(H,25,26)(H,27,29);3-10H,1-2H3;2-5H,1H3,(H,17,18);2-7H,1H3;2-6,13-14H,1H2,(H,11,12);2-3,11-12H,1H3.

What are the key properties of 2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine;2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;(3,5-difluoro-2-methoxyphenyl)boronic acid;N-[3-[7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid?

2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine;2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;(3,5-difluoro-2-methoxyphenyl)boronic acid;N-[3-[7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid has a molecular weight of 2097.88 g/mol, XLogP of 15.56, 18 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;2-bromo-7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine;2-bromo-7-iodo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;(3,5-difluoro-2-methoxyphenyl)boronic acid;N-[3-[7-(3,5-difluoro-2-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]prop-2-enamide;[3-(prop-2-enoylamino)phenyl]boronic acid is sourced from PubChem (CID 159332626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).