methyl 2-[[4-[4-amino-3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[1-(fluoromethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[2-fluoro-4-(3-phenylmethoxypyrazol-1-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C159H131F10N23O19 — CID 161208296

About methyl 2-[[4-[4-amino-3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[1-(fluoromethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[2-fluoro-4-(3-phenylmethoxypyrazol-1-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[4-amino-3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[1-(fluoromethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[2-fluoro-4-(3-phenylmethoxypyrazol-1-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 161208296) has the molecular formula C159H131F10N23O19 and a molecular weight of 2857.92 g/mol. Its IUPAC name is methyl 2-[[4-[4-amino-3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[1-(fluoromethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[2-fluoro-4-(3-phenylmethoxypyrazol-1-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[4-amino-3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[1-(fluoromethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[2-fluoro-4-(3-phenylmethoxypyrazol-1-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 161208296
• Molecular Formula: C159H131F10N23O19
• Molecular Weight: 2857.92 g/mol
• Exact Mass: 2855.98
• IUPAC Name: methyl 2-[[4-[4-amino-3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[1-(fluoromethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[2-fluoro-4-(3-phenylmethoxypyrazol-1-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1cnc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3(CF)CC3)c2c1.COCCn1c(Cc2ccc(-c3cc(C#N)cc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3ccc(N)c(OCc4ccc(C#N)cc4F)c3)cc2F)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ncc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-n3ccc(OCc4ccccc4)n3)cc2F)nc2ccc(C(=O)OC)cc21
• InChI: InChI=1S/C33H26F3N5O3.C33H25F2N5O4.C33H28F2N4O4.C31H25F2N5O4.C29H27FN4O4/c1-43-32(42)24-13-28-31(38-16-24)40-29(41(28)19-33(18-34)9-10-33)14-21-7-8-22(12-26(21)36)27-3-2-4-30(39-27)44-17-23-6-5-20(15-37)11-25(23)35;1-42-10-9-40-30-15-24(33(41)43-2)7-8-28(30)38-31(40)16-22-5-6-23(14-27(22)35)29-12-21(18-37)13-32(39-29)44-19-25-4-3-20(17-36)11-26(25)34;1-41-12-11-39-30-15-24(33(40)42-2)8-10-29(30)38-32(39)17-23-6-5-21(14-27(23)35)22-7-9-28(37)31(16-22)43-19-25-4-3-20(18-36)13-26(25)34;1-40-11-10-38-27-14-23(31(39)41-2)17-35-30(27)37-28(38)15-20-8-9-21(13-25(20)33)26-4-3-5-29(36-26)42-18-22-7-6-19(16-34)12-24(22)32;1-36-15-14-33-26-16-22(29(35)37-2)9-11-25(26)31-27(33)17-21-8-10-23(18-24(21)30)34-13-12-28(32-34)38-19-20-6-4-3-5-7-20/h2-8,11-13,16H,9-10,14,17-19H2,1H3;3-8,11-15H,9-10,16,19H2,1-2H3;3-10,13-16H,11-12,17,19,37H2,1-2H3;3-9,12-14,17H,10-11,15,18H2,1-2H3;3-13,16,18H,14-15,17,19H2,1-2H3
• InChIKey: UVWYKUQFYRNCJO-UHFFFAOYSA-N
• XLogP: 28.32
• TPSA: 530.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 42
• Rotatable Bonds: 50
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2857.92
LogP ≤ 5	28.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-amino-3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[1-(fluoromethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[2-fluoro-4-(3-phenylmethoxypyrazol-1-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[4-amino-3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[1-(fluoromethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[2-fluoro-4-(3-phenylmethoxypyrazol-1-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 161208296) is methyl 2-[[4-[4-amino-3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[1-(fluoromethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[2-fluoro-4-(3-phenylmethoxypyrazol-1-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[4-amino-3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[1-(fluoromethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[2-fluoro-4-(3-phenylmethoxypyrazol-1-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[4-amino-3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[1-(fluoromethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[2-fluoro-4-(3-phenylmethoxypyrazol-1-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COC(=O)c1cnc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3(CF)CC3)c2c1.COCCn1c(Cc2ccc(-c3cc(C#N)cc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3ccc(N)c(OCc4ccc(C#N)cc4F)c3)cc2F)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ncc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-n3ccc(OCc4ccccc4)n3)cc2F)nc2ccc(C(=O)OC)cc21.

What is the InChIKey of methyl 2-[[4-[4-amino-3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[1-(fluoromethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[2-fluoro-4-(3-phenylmethoxypyrazol-1-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is UVWYKUQFYRNCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N5O3.C33H25F2N5O4.C33H28F2N4O4.C31H25F2N5O4.C29H27FN4O4/c1-43-32(42)24-13-28-31(38-16-24)40-29(41(28)19-33(18-34)9-10-33)14-21-7-8-22(12-26(21)36)27-3-2-4-30(39-27)44-17-23-6-5-20(15-37)11-25(23)35;1-42-10-9-40-30-15-24(33(41)43-2)7-8-28(30)38-31(40)16-22-5-6-23(14-27(22)35)29-12-21(18-37)13-32(39-29)44-19-25-4-3-20(17-36)11-26(25)34;1-41-12-11-39-30-15-24(33(40)42-2)8-10-29(30)38-32(39)17-23-6-5-21(14-27(23)35)22-7-9-28(37)31(16-22)43-19-25-4-3-20(18-36)13-26(25)34;1-40-11-10-38-27-14-23(31(39)41-2)17-35-30(27)37-28(38)15-20-8-9-21(13-25(20)33)26-4-3-5-29(36-26)42-18-22-7-6-19(16-34)12-24(22)32;1-36-15-14-33-26-16-22(29(35)37-2)9-11-25(26)31-27(33)17-21-8-10-23(18-24(21)30)34-13-12-28(32-34)38-19-20-6-4-3-5-7-20/h2-8,11-13,16H,9-10,14,17-19H2,1H3;3-8,11-15H,9-10,16,19H2,1-2H3;3-10,13-16H,11-12,17,19,37H2,1-2H3;3-9,12-14,17H,10-11,15,18H2,1-2H3;3-13,16,18H,14-15,17,19H2,1-2H3.

What are the key properties of methyl 2-[[4-[4-amino-3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[1-(fluoromethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[2-fluoro-4-(3-phenylmethoxypyrazol-1-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

methyl 2-[[4-[4-amino-3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[1-(fluoromethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[2-fluoro-4-(3-phenylmethoxypyrazol-1-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 2857.92 g/mol, XLogP of 28.32, 50 rotatable bonds, 1 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[4-amino-3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[4-cyano-6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[1-(fluoromethyl)cyclopropyl]methyl]imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-(2-methoxyethyl)imidazo[4,5-b]pyridine-6-carboxylate;methyl 2-[[2-fluoro-4-(3-phenylmethoxypyrazol-1-yl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 161208296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).