5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate

C₆₀H₇₂BBrF₂N₆O₁₄S₂ — CID 158440782

About 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate

5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 158440782) has the molecular formula C₆₀H₇₂BBrF₂N₆O₁₄S₂ and a molecular weight of 1294.11 g/mol. Its IUPAC name is 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

• Compound Name: 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
• PubChem CID: 158440782
• Molecular Formula: C₆₀H₇₂BBrF₂N₆O₁₄S₂
• Molecular Weight: 1294.11 g/mol
• Exact Mass: 1292.38
• IUPAC Name: 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(C3=CCN(C(=O)OC(C)(C)C)C3)cc12
• InChI: InChI=1S/C27H30FN3O6S.C18H16BrFN2O4S.C15H26BNO4/c1-27(2,3)37-26(33)31-12-11-17(15-31)19-13-20-22(14-21(19)30(5)38(6,34)35)36-24(23(20)25(32)29-4)16-7-9-18(28)10-8-16;1-21-18(23)16-12-8-13(19)14(22(2)27(3,24)25)9-15(12)26-17(16)10-4-6-11(20)7-5-10;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16/h7-11,13-14H,12,15H2,1-6H3,(H,29,32);4-9H,1-3H3,(H,21,23);8H,9-10H2,1-7H3
• InChIKey: HCUDEHYPTKTGCP-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 236.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.11
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate?

The IUPAC name of 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate (CID 158440782) is 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate.

What is the SMILES notation for 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate?

The canonical SMILES for 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(C3=CCN(C(=O)OC(C)(C)C)C3)cc12.

What is the InChIKey of 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate?

The InChIKey is HCUDEHYPTKTGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O6S.C18H16BrFN2O4S.C15H26BNO4/c1-27(2,3)37-26(33)31-12-11-17(15-31)19-13-20-22(14-21(19)30(5)38(6,34)35)36-24(23(20)25(32)29-4)16-7-9-18(28)10-8-16;1-21-18(23)16-12-8-13(19)14(22(2)27(3,24)25)9-15(12)26-17(16)10-4-6-11(20)7-5-10;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16/h7-11,13-14H,12,15H2,1-6H3,(H,29,32);4-9H,1-3H3,(H,21,23);8H,9-10H2,1-7H3.

What are the key properties of 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate?

5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 1294.11 g/mol, XLogP of 11.18, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 158440782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158440782 — identifiers, structure, computed properties (public domain)

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