[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid

C38H42B3BrF4N6O4 — CID 158486910

About [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid

[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid (PubChem CID 158486910) has the molecular formula C38H42B3BrF4N6O4 and a molecular weight of 835.12 g/mol. Its IUPAC name is [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

• Compound Name: [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid
• PubChem CID: 158486910
• Molecular Formula: C38H42B3BrF4N6O4
• Molecular Weight: 835.12 g/mol
• Exact Mass: 834.27
• IUPAC Name: [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid
• SMILES: CB(O)N1CC(F)(F)C[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.CB(O)N1CC(F)(F)C[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1
• InChI: InChI=1S/C22H27B2F2N3O3.C16H15BBrF2N3O/c1-20(2)21(3,4)32-24(31-20)14-7-8-15-13(10-14)6-9-16-18(15)28-19(27-16)17-11-22(25,26)12-29(17)23(5)30;1-17(24)23-8-16(19,20)7-13(23)15-21-12-5-2-9-6-10(18)3-4-11(9)14(12)22-15/h6-10,17,30H,11-12H2,1-5H3,(H,27,28);2-6,13,24H,7-8H2,1H3,(H,21,22)/t17-;13-/m00/s1
• InChIKey: HIFBXTNJISSZKK-MDXUFSKKSA-N
• XLogP: 7.48
• TPSA: 122.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.12
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid?

The IUPAC name of [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid (CID 158486910) is [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid.

What is the SMILES notation for [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid?

The canonical SMILES for [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid is CB(O)N1CC(F)(F)C[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.CB(O)N1CC(F)(F)C[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1.

What is the InChIKey of [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid?

The InChIKey is HIFBXTNJISSZKK-MDXUFSKKSA-N. The full InChI is InChI=1S/C22H27B2F2N3O3.C16H15BBrF2N3O/c1-20(2)21(3,4)32-24(31-20)14-7-8-15-13(10-14)6-9-16-18(15)28-19(27-16)17-11-22(25,26)12-29(17)23(5)30;1-17(24)23-8-16(19,20)7-13(23)15-21-12-5-2-9-6-10(18)3-4-11(9)14(12)22-15/h6-10,17,30H,11-12H2,1-5H3,(H,27,28);2-6,13,24H,7-8H2,1H3,(H,21,22)/t17-;13-/m00/s1.

What are the key properties of [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid?

[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid has a molecular weight of 835.12 g/mol, XLogP of 7.48, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 158486910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).