Methyl 2-[[4-[6-[[2-amino-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)-dideuteriomethoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[[2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
C188H151Cl2F22N23O25 — CID 159001457
Data last refreshed: (MolForge compound catalog, from PubChem)
About Methyl 2-[[4-[6-[[2-amino-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)-dideuteriomethoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[[2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
Methyl 2-[[4-[6-[[2-amino-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)-dideuteriomethoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[[2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 159001457) has the molecular formula C188H151Cl2F22N23O25 and a molecular weight of 3623.29 g/mol. Its IUPAC name is methyl 2-[[4-[6-[[2-amino-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)-dideuteriomethoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[[2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
Molecular Properties
| Compound Name | Methyl 2-[[4-[6-[[2-amino-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)-dideuteriomethoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[[2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate |
|---|---|
| PubChem CID | 159001457 |
| Molecular Formula | C188H151Cl2F22N23O25 |
| Molecular Weight | 3623.29 g/mol |
| Exact Mass | 3620.04 |
| IUPAC Name | methyl 2-[[4-[6-[[2-amino-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)-dideuteriomethoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[[2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate |
| SMILES | COCCn1c(Cc2cc(F)c(-c3cccc(OCc4cc(F)c(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4cc(F)c(Cl)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Cl)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4cccnc4OC(F)F)n3)cc2F)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C(F)(F)F)nc4N)n3)cc2F)nc2ccc(C(=O)OC)cc21.[2H]C([2H])(Oc1cccc(-c2cc(F)c(Cc3nc4ccc(C(=O)OC)cc4n3CCOC)cc2F)n1)c1ccc(C#N)cc1F |
| InChI | InChI=1S/C32H24F4N4O4.C32H25F3N4O4.C31H24ClF4N3O4.C31H25ClF3N3O4.C31H27F4N5O4.C31H26F4N4O5/c1-42-9-8-40-29-13-18(32(41)43-2)6-7-28(29)38-30(40)14-19-10-26(36)22(15-25(19)35)27-4-3-5-31(39-27)44-17-21-12-23(33)20(16-37)11-24(21)34;1-41-11-10-39-29-14-20(32(40)42-2)8-9-28(29)37-30(39)15-22-13-26(35)23(16-25(22)34)27-4-3-5-31(38-27)43-18-21-7-6-19(17-36)12-24(21)33;1-41-9-8-39-28-12-17(31(40)42-2)6-7-27(28)37-29(39)13-18-10-24(35)20(14-22(18)33)26-4-3-5-30(38-26)43-16-19-11-25(36)21(32)15-23(19)34;1-40-11-10-38-28-13-18(31(39)41-2)7-9-27(28)36-29(38)14-20-12-25(35)22(16-24(20)34)26-4-3-5-30(37-26)42-17-19-6-8-21(32)15-23(19)33;1-42-13-12-40-25-15-20(30(41)43-2)8-10-24(25)37-27(40)16-18-6-7-19(14-22(18)32)23-4-3-5-28(38-23)44-17-21-9-11-26(31(33,34)35)39-29(21)36;1-41-12-11-39-26-14-18(30(40)42-2)8-9-25(26)37-27(39)15-20-13-23(33)21(16-22(20)32)24-6-3-7-28(38-24)43-17-19-5-4-10-36-29(19)44-31(34)35/h3-7,10-13,15H,8-9,14,17H2,1-2H3;3-9,12-14,16H,10-11,15,18H2,1-2H3;3-7,10-12,14-15H,8-9,13,16H2,1-2H3;3-9,12-13,15-16H,10-11,14,17H2,1-2H3;3-11,14-15H,12-13,16-17H2,1-2H3,(H2,36,39);3-10,13-14,16,31H,11-12,15,17H2,1-2H3/i;18D2;;;; |
| InChIKey | JRJQAWUMPIJKAJ-OORURWQCSA-N |
| XLogP | 37.61 |
| TPSA | 561.43 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 62 |
| Heavy Atoms | 260 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3623.29 |
| LogP ≤ 5 | 37.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 48 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'} |
|---|
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Sources
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