tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tert-butyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C74H74BBrF6N6O10 — CID 158600826

About tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tert-butyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tert-butyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 158600826) has the molecular formula C74H74BBrF6N6O10 and a molecular weight of 1412.14 g/mol. Its IUPAC name is tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tert-butyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tert-butyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 158600826
• Molecular Formula: C74H74BBrF6N6O10
• Molecular Weight: 1412.14 g/mol
• Exact Mass: 1410.46
• IUPAC Name: tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tert-butyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(B5OC(C)(C)C(C)(C)O5)cc4F)n3)cc2F)nc2ccc(C(=O)OC(C)(C)C)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Br)cc4F)n3)cc2F)nc2ccc(C(=O)OC(C)(C)C)cc21
• InChI: InChI=1S/C40H43BF3N3O6.C34H31BrF3N3O4/c1-38(2,3)51-37(48)24-13-15-33-34(19-24)47(16-17-49-8)35(45-33)20-26-18-31(44)28(22-30(26)43)32-10-9-11-36(46-32)50-23-25-12-14-27(21-29(25)42)41-52-39(4,5)40(6,7)53-41;1-34(2,3)45-33(42)20-9-11-29-30(15-20)41(12-13-43-4)31(39-29)16-22-14-27(38)24(18-26(22)37)28-6-5-7-32(40-28)44-19-21-8-10-23(35)17-25(21)36/h9-15,18-19,21-22H,16-17,20,23H2,1-8H3;5-11,14-15,17-18H,12-13,16,19H2,1-4H3
• InChIKey: HVPPAZFFFGVXOA-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 169.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.14
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tert-butyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tert-butyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 158600826) is tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tert-butyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tert-butyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tert-butyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(B5OC(C)(C)C(C)(C)O5)cc4F)n3)cc2F)nc2ccc(C(=O)OC(C)(C)C)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Br)cc4F)n3)cc2F)nc2ccc(C(=O)OC(C)(C)C)cc21.

What is the InChIKey of tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tert-butyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is HVPPAZFFFGVXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43BF3N3O6.C34H31BrF3N3O4/c1-38(2,3)51-37(48)24-13-15-33-34(19-24)47(16-17-49-8)35(45-33)20-26-18-31(44)28(22-30(26)43)32-10-9-11-36(46-32)50-23-25-12-14-27(21-29(25)42)41-52-39(4,5)40(6,7)53-41;1-34(2,3)45-33(42)20-9-11-29-30(15-20)41(12-13-43-4)31(39-29)16-22-14-27(38)24(18-26(22)37)28-6-5-7-32(40-28)44-19-21-8-10-23(35)17-25(21)36/h9-15,18-19,21-22H,16-17,20,23H2,1-8H3;5-11,14-15,17-18H,12-13,16,19H2,1-4H3.

What are the key properties of tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tert-butyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tert-butyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 1412.14 g/mol, XLogP of 15.64, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[6-[(4-bromo-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;tert-butyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 158600826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).