[5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(2-fluoro-3-hydroxyphenyl)-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;methane

C84H80B2Br2F4N8O14 — CID 158714934

About [5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(2-fluoro-3-hydroxyphenyl)-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;methane

[5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(2-fluoro-3-hydroxyphenyl)-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;methane (PubChem CID 158714934) has the molecular formula C84H80B2Br2F4N8O14 and a molecular weight of 1683.03 g/mol. Its IUPAC name is [5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(2-fluoro-3-hydroxyphenyl)-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;methane.

Molecular Properties

• Compound Name: [5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(2-fluoro-3-hydroxyphenyl)-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;methane
• PubChem CID: 158714934
• Molecular Formula: C84H80B2Br2F4N8O14
• Molecular Weight: 1683.03 g/mol
• Exact Mass: 1680.43
• IUPAC Name: [5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(2-fluoro-3-hydroxyphenyl)-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;methane
• SMILES: C.C.C.C.CB(O)n1cc(C(=O)c2cccc(OC(=O)OC(C)(C)C)c2F)c2cc(-c3ccccc3)cnc21.CB(O)n1cc(C(=O)c2cccc(OC(=O)OC(C)(C)C)c2F)c2cc(Br)cnc21.O=C(c1cccc(O)c1F)c1c[nH]c2ncc(-c3ccccc3)cc12.O=C(c1cccc(O)c1F)c1c[nH]c2ncc(Br)cc12
• InChI: InChI=1S/C26H24BFN2O5.C20H19BBrFN2O5.C20H13FN2O2.C14H8BrFN2O2.4CH4/c1-26(2,3)35-25(32)34-21-12-8-11-18(22(21)28)23(31)20-15-30(27(4)33)24-19(20)13-17(14-29-24)16-9-6-5-7-10-16;1-20(2,3)30-19(27)29-15-7-5-6-12(16(15)23)17(26)14-10-25(21(4)28)18-13(14)8-11(22)9-24-18;21-18-14(7-4-8-17(18)24)19(25)16-11-23-20-15(16)9-13(10-22-20)12-5-2-1-3-6-12;15-7-4-9-10(6-18-14(9)17-5-7)13(20)8-2-1-3-11(19)12(8)16;;;;/h5-15,33H,1-4H3;5-10,28H,1-4H3;1-11,24H,(H,22,23);1-6,19H,(H,17,18);4*1H4
• InChIKey: IJERIGSYAUWCQX-UHFFFAOYSA-N
• XLogP: 20.04
• TPSA: 313.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1683.03
LogP ≤ 5	20.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(2-fluoro-3-hydroxyphenyl)-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;methane?

The IUPAC name of [5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(2-fluoro-3-hydroxyphenyl)-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;methane (CID 158714934) is [5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(2-fluoro-3-hydroxyphenyl)-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;methane.

What is the SMILES notation for [5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(2-fluoro-3-hydroxyphenyl)-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;methane?

The canonical SMILES for [5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(2-fluoro-3-hydroxyphenyl)-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;methane is C.C.C.C.CB(O)n1cc(C(=O)c2cccc(OC(=O)OC(C)(C)C)c2F)c2cc(-c3ccccc3)cnc21.CB(O)n1cc(C(=O)c2cccc(OC(=O)OC(C)(C)C)c2F)c2cc(Br)cnc21.O=C(c1cccc(O)c1F)c1c[nH]c2ncc(-c3ccccc3)cc12.O=C(c1cccc(O)c1F)c1c[nH]c2ncc(Br)cc12.

What is the InChIKey of [5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(2-fluoro-3-hydroxyphenyl)-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;methane?

The InChIKey is IJERIGSYAUWCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BFN2O5.C20H19BBrFN2O5.C20H13FN2O2.C14H8BrFN2O2.4CH4/c1-26(2,3)35-25(32)34-21-12-8-11-18(22(21)28)23(31)20-15-30(27(4)33)24-19(20)13-17(14-29-24)16-9-6-5-7-10-16;1-20(2,3)30-19(27)29-15-7-5-6-12(16(15)23)17(26)14-10-25(21(4)28)18-13(14)8-11(22)9-24-18;21-18-14(7-4-8-17(18)24)19(25)16-11-23-20-15(16)9-13(10-22-20)12-5-2-1-3-6-12;15-7-4-9-10(6-18-14(9)17-5-7)13(20)8-2-1-3-11(19)12(8)16;;;;/h5-15,33H,1-4H3;5-10,28H,1-4H3;1-11,24H,(H,22,23);1-6,19H,(H,17,18);4*1H4.

What are the key properties of [5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(2-fluoro-3-hydroxyphenyl)-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;methane?

[5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(2-fluoro-3-hydroxyphenyl)-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;methane has a molecular weight of 1683.03 g/mol, XLogP of 20.04, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [5-bromo-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(2-fluoro-3-hydroxyphenyl)-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[3-[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-5-phenylpyrrolo[2,3-b]pyridin-1-yl]-methylborinic acid;methane is sourced from PubChem (CID 158714934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).