2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-(2-phenylethynyl)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-(6-phenacyloxy-2-pyridinyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C169H136ClF12N17O23 — CID 159733276

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-(2-phenylethynyl)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-(6-phenacyloxy-2-pyridinyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-(2-phenylethynyl)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-(6-phenacyloxy-2-pyridinyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 159733276) has the molecular formula C169H136ClF12N17O23 and a molecular weight of 3036.47 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-(2-phenylethynyl)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-(6-phenacyloxy-2-pyridinyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-(2-phenylethynyl)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-(6-phenacyloxy-2-pyridinyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 159733276
• Molecular Formula: C169H136ClF12N17O23
• Molecular Weight: 3036.47 g/mol
• Exact Mass: 3033.95
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-(2-phenylethynyl)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-(6-phenacyloxy-2-pyridinyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)cc5F)c4)cc3F)n(CCO)c2c1.COCC[C@H](O)Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)c(F)c2)nc2c(F)cc(C(=O)O)cc21.COCC[C@H](O)Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.COCCn1c(Cc2ccc(-c3cc(C#Cc4ccccc4)cc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCC(=O)c4ccccc4)n3)cc2F)nc2ccc(C(=O)OC)cc21
• InChI: InChI=1S/C40H30F2N4O4.2C33H27F3N4O5.C32H28FN3O5.C31H24ClF3N2O4/c1-48-17-16-46-37-22-31(40(47)49-2)14-15-35(37)44-38(46)23-29-12-13-30(21-34(29)42)36-19-27(9-8-26-6-4-3-5-7-26)20-39(45-36)50-25-32-11-10-28(24-43)18-33(32)41;1-44-10-9-23(41)17-40-29-15-22(33(42)43)14-27(36)32(29)39-30(40)13-19-6-8-24(26(35)11-19)28-3-2-4-31(38-28)45-18-21-7-5-20(16-37)12-25(21)34;1-44-10-9-24(41)17-40-29-14-23(33(42)43)13-27(36)32(29)39-30(40)15-20-7-8-21(12-26(20)35)28-3-2-4-31(38-28)45-18-22-6-5-19(16-37)11-25(22)34;1-39-16-15-36-28-18-24(32(38)40-2)13-14-27(28)34-30(36)19-22-11-12-23(17-25(22)33)26-9-6-10-31(35-26)41-20-29(37)21-7-4-3-5-8-21;1-40-31(39)21-6-9-27-28(13-21)37(10-11-38)30(36-27)15-20-3-2-18(12-25(20)34)19-5-8-24(33)29(14-19)41-17-22-4-7-23(32)16-26(22)35/h3-7,10-15,18-22H,16-17,23,25H2,1-2H3;2-8,11-12,14-15,23,41H,9-10,13,17-18H2,1H3,(H,42,43);2-8,11-14,24,41H,9-10,15,17-18H2,1H3,(H,42,43);3-14,17-18H,15-16,19-20H2,1-2H3;2-9,12-14,16,38H,10-11,15,17H2,1H3/t;23-;24-;;/m.00../s1
• InChIKey: NBMWLGLDJWFAQH-SMYJSBSBSA-N
• XLogP: 30.80
• TPSA: 526.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 38
• Rotatable Bonds: 54
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3036.47
LogP ≤ 5	30.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-(2-phenylethynyl)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-(6-phenacyloxy-2-pyridinyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-(2-phenylethynyl)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-(6-phenacyloxy-2-pyridinyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 159733276) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-(2-phenylethynyl)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-(6-phenacyloxy-2-pyridinyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-(2-phenylethynyl)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-(6-phenacyloxy-2-pyridinyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-(2-phenylethynyl)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-(6-phenacyloxy-2-pyridinyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)cc5F)c4)cc3F)n(CCO)c2c1.COCC[C@H](O)Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)c(F)c2)nc2c(F)cc(C(=O)O)cc21.COCC[C@H](O)Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.COCCn1c(Cc2ccc(-c3cc(C#Cc4ccccc4)cc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCC(=O)c4ccccc4)n3)cc2F)nc2ccc(C(=O)OC)cc21.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-(2-phenylethynyl)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-(6-phenacyloxy-2-pyridinyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is NBMWLGLDJWFAQH-SMYJSBSBSA-N. The full InChI is InChI=1S/C40H30F2N4O4.2C33H27F3N4O5.C32H28FN3O5.C31H24ClF3N2O4/c1-48-17-16-46-37-22-31(40(47)49-2)14-15-35(37)44-38(46)23-29-12-13-30(21-34(29)42)36-19-27(9-8-26-6-4-3-5-7-26)20-39(45-36)50-25-32-11-10-28(24-43)18-33(32)41;1-44-10-9-23(41)17-40-29-15-22(33(42)43)14-27(36)32(29)39-30(40)13-19-6-8-24(26(35)11-19)28-3-2-4-31(38-28)45-18-21-7-5-20(16-37)12-25(21)34;1-44-10-9-24(41)17-40-29-14-23(33(42)43)13-27(36)32(29)39-30(40)15-20-7-8-21(12-26(20)35)28-3-2-4-31(38-28)45-18-22-6-5-19(16-37)11-25(22)34;1-39-16-15-36-28-18-24(32(38)40-2)13-14-27(28)34-30(36)19-22-11-12-23(17-25(22)33)26-9-6-10-31(35-26)41-20-29(37)21-7-4-3-5-8-21;1-40-31(39)21-6-9-27-28(13-21)37(10-11-38)30(36-27)15-20-3-2-18(12-25(20)34)19-5-8-24(33)29(14-19)41-17-22-4-7-23(32)16-26(22)35/h3-7,10-15,18-22H,16-17,23,25H2,1-2H3;2-8,11-12,14-15,23,41H,9-10,13,17-18H2,1H3,(H,42,43);2-8,11-14,24,41H,9-10,15,17-18H2,1H3,(H,42,43);3-14,17-18H,15-16,19-20H2,1-2H3;2-9,12-14,16,38H,10-11,15,17H2,1H3/t;23-;24-;;/m.00../s1.

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-(2-phenylethynyl)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-(6-phenacyloxy-2-pyridinyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-(2-phenylethynyl)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-(6-phenacyloxy-2-pyridinyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 3036.47 g/mol, XLogP of 30.80, 54 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-7-fluoro-3-[(2S)-2-hydroxy-4-methoxybutyl]benzimidazole-5-carboxylic acid;methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-(2-phenylethynyl)-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-(6-phenacyloxy-2-pyridinyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 159733276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).