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-[[4-[6-[[4-(cyclohexen-1-yl)-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-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C148H141BrF12N14O16 — CID 159518419

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-[[4-[6-[[4-(cyclohexen-1-yl)-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-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

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-[[4-[6-[[4-(cyclohexen-1-yl)-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-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 159518419) has the molecular formula C148H141BrF12N14O16 and a molecular weight of 2679.72 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-[[4-[6-[[4-(cyclohexen-1-yl)-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-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

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-[[4-[6-[[4-(cyclohexen-1-yl)-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-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 159518419
• Molecular Formula: C148H141BrF12N14O16
• Molecular Weight: 2679.72 g/mol
• Exact Mass: 2676.96
• 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-[[4-[6-[[4-(cyclohexen-1-yl)-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-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Br)cc4F)n3)cc2F)nc2ccc(C(=O)OC(C)(C)C)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C5=CCCCC5)cc4F)n3)cc2F)nc2ccc(C(=O)OC(C)(C)C)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C5=CCNCC5)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C5=CCNCC5)cc4F)n3)cc2F)nc2ccc(C(=O)OC(C)(C)C)cc21
• InChI: InChI=1S/C40H40F3N3O4.C39H39F3N4O4.C35H31F3N4O4.C34H31BrF3N3O4/c1-40(2,3)50-39(47)27-15-16-35-36(21-27)46(17-18-48-4)37(44-35)22-29-20-33(43)30(23-32(29)42)34-11-8-12-38(45-34)49-24-28-14-13-26(19-31(28)41)25-9-6-5-7-10-25;1-39(2,3)50-38(47)26-10-11-34-35(20-26)46(16-17-48-4)36(44-34)21-28-19-32(42)29(22-31(28)41)33-6-5-7-37(45-33)49-23-27-9-8-25(18-30(27)40)24-12-14-43-15-13-24;1-45-14-13-42-32-17-23(35(43)44)7-8-31(32)40-33(42)18-25-16-29(38)26(19-28(25)37)30-3-2-4-34(41-30)46-20-24-6-5-22(15-27(24)36)21-9-11-39-12-10-21;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/h8-9,11-16,19-21,23H,5-7,10,17-18,22,24H2,1-4H3;5-12,18-20,22,43H,13-17,21,23H2,1-4H3;2-9,15-17,19,39H,10-14,18,20H2,1H3,(H,43,44);5-11,14-15,17-18H,12-13,16,19H2,1-4H3
• InChIKey: MBMOLHARFXJILQ-UHFFFAOYSA-N
• XLogP: 31.36
• TPSA: 336.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 43
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2679.72
LogP ≤ 5	31.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[[4-[6-[[4-(cyclohexen-1-yl)-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-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

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-[[4-[6-[[4-(cyclohexen-1-yl)-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-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 159518419) 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-[[4-[6-[[4-(cyclohexen-1-yl)-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-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

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-[[4-[6-[[4-(cyclohexen-1-yl)-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-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

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-[[4-[6-[[4-(cyclohexen-1-yl)-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-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Br)cc4F)n3)cc2F)nc2ccc(C(=O)OC(C)(C)C)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C5=CCCCC5)cc4F)n3)cc2F)nc2ccc(C(=O)OC(C)(C)C)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C5=CCNCC5)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C5=CCNCC5)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-[[4-[6-[[4-(cyclohexen-1-yl)-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-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The InChIKey is MBMOLHARFXJILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F3N3O4.C39H39F3N4O4.C35H31F3N4O4.C34H31BrF3N3O4/c1-40(2,3)50-39(47)27-15-16-35-36(21-27)46(17-18-48-4)37(44-35)22-29-20-33(43)30(23-32(29)42)34-11-8-12-38(45-34)49-24-28-14-13-26(19-31(28)41)25-9-6-5-7-10-25;1-39(2,3)50-38(47)26-10-11-34-35(20-26)46(16-17-48-4)36(44-34)21-28-19-32(42)29(22-31(28)41)33-6-5-7-37(45-33)49-23-27-9-8-25(18-30(27)40)24-12-14-43-15-13-24;1-45-14-13-42-32-17-23(35(43)44)7-8-31(32)40-33(42)18-25-16-29(38)26(19-28(25)37)30-3-2-4-34(41-30)46-20-24-6-5-22(15-27(24)36)21-9-11-39-12-10-21;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/h8-9,11-16,19-21,23H,5-7,10,17-18,22,24H2,1-4H3;5-12,18-20,22,43H,13-17,21,23H2,1-4H3;2-9,15-17,19,39H,10-14,18,20H2,1H3,(H,43,44);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-[[4-[6-[[4-(cyclohexen-1-yl)-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-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

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-[[4-[6-[[4-(cyclohexen-1-yl)-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-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 2679.72 g/mol, XLogP of 31.36, 43 rotatable bonds, 3 hydrogen bond donors, and 29 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-[[4-[6-[[4-(cyclohexen-1-yl)-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-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 159518419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).