methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(3-hydroxypropyl)benzimidazole-5-carboxylate

C169H131F16N21O17 — CID 160847034

IUPACmethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(3-hydroxypropyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(F)c2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)c(F)c3)n(CC3(C(F)F)CC3)c2c1.COC(=O)c1cc(F)c2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)c(F)c3)n(CC3(CC#N)CC3)c2c1.COC(=O)c1cc(F)c2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3(CF)CC3)c2c1.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3(CO)CC3)c2c1.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CCCO)c2c1
InChIInChI=1S/C35H26F3N5O3.C34H25F5N4O3.C34H26F4N4O3.C34H28F2N4O4.C32H26F2N4O4/c1-45-34(44)24-16-28(38)33-30(17-24)43(20-35(9-10-35)11-12-39)31(42-33)15-21-6-8-25(27(37)13-21)29-3-2-4-32(41-29)46-19-23-7-5-22(18-40)14-26(23)36;1-45-32(44)22-14-26(37)31-28(15-22)43(18-34(9-10-34)33(38)39)29(42-31)13-19-6-8-23(25(36)11-19)27-3-2-4-30(41-27)46-17-21-7-5-20(16-40)12-24(21)35;1-44-33(43)24-13-27(38)32-29(14-24)42(19-34(18-35)9-10-34)30(41-32)15-21-7-8-22(12-26(21)37)28-3-2-4-31(40-28)45-17-23-6-5-20(16-39)11-25(23)36;1-43-33(42)24-9-10-29-30(15-24)40(19-34(20-41)11-12-34)31(38-29)16-22-7-8-23(14-27(22)36)28-3-2-4-32(39-28)44-18-25-6-5-21(17-37)13-26(25)35;1-41-32(40)23-10-11-28-29(16-23)38(12-3-13-39)30(36-28)17-21-8-9-22(15-26(21)34)27-4-2-5-31(37-27)42-19-24-7-6-20(18-35)14-25(24)33/h2-8,13-14,16-17H,9-11,15,19-20H2,1H3;2-8,11-12,14-15,33H,9-10,13,17-18H2,1H3;2-8,11-14H,9-10,15,17-19H2,1H3;2-10,13-15,41H,11-12,16,18-20H2,1H3;2,4-11,14-16,39H,3,12-13,17,19H2,1H3
InChIKeySITQOMQIFPLRSS-UHFFFAOYSA-N
MW3032.00 g/mol
LogP33.08
Rot. Bonds50

About methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(3-hydroxypropyl)benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(3-hydroxypropyl)benzimidazole-5-carboxylate (PubChem CID 160847034) has the molecular formula C169H131F16N21O17 and a molecular weight of 3032.00 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(3-hydroxypropyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(3-hydroxypropyl)benzimidazole-5-carboxylate
PubChem CID160847034
Molecular FormulaC169H131F16N21O17
Molecular Weight3032.00 g/mol
Exact Mass3029.98
IUPAC Namemethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(3-hydroxypropyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc(F)c2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)c(F)c3)n(CC3(C(F)F)CC3)c2c1.COC(=O)c1cc(F)c2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)c(F)c3)n(CC3(CC#N)CC3)c2c1.COC(=O)c1cc(F)c2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3(CF)CC3)c2c1.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3(CO)CC3)c2c1.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CCCO)c2c1
InChIInChI=1S/C35H26F3N5O3.C34H25F5N4O3.C34H26F4N4O3.C34H28F2N4O4.C32H26F2N4O4/c1-45-34(44)24-16-28(38)33-30(17-24)43(20-35(9-10-35)11-12-39)31(42-33)15-21-6-8-25(27(37)13-21)29-3-2-4-32(41-29)46-19-23-7-5-22(18-40)14-26(23)36;1-45-32(44)22-14-26(37)31-28(15-22)43(18-34(9-10-34)33(38)39)29(42-31)13-19-6-8-23(25(36)11-19)27-3-2-4-30(41-27)46-17-21-7-5-20(16-40)12-24(21)35;1-44-33(43)24-13-27(38)32-29(14-24)42(19-34(18-35)9-10-34)30(41-32)15-21-7-8-22(12-26(21)37)28-3-2-4-31(40-28)45-17-23-6-5-20(16-39)11-25(23)36;1-43-33(42)24-9-10-29-30(15-24)40(19-34(20-41)11-12-34)31(38-29)16-22-7-8-23(14-27(22)36)28-3-2-4-32(39-28)44-18-25-6-5-21(17-37)13-26(25)35;1-41-32(40)23-10-11-28-29(16-23)38(12-3-13-39)30(36-28)17-21-8-9-22(15-26(21)34)27-4-2-5-31(37-27)42-19-24-7-6-20(18-35)14-25(24)33/h2-8,13-14,16-17H,9-11,15,19-20H2,1H3;2-8,11-12,14-15,33H,9-10,13,17-18H2,1H3;2-8,11-14H,9-10,15,17-19H2,1H3;2-10,13-15,41H,11-12,16,18-20H2,1H3;2,4-11,14-16,39H,3,12-13,17,19H2,1H3
InChIKeySITQOMQIFPLRSS-UHFFFAOYSA-N
XLogP33.08
TPSA514.40 Ų
H-Bond Donors2
H-Bond Acceptors38
Rotatable Bonds50
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003032.00
LogP ≤ 533.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(3-hydroxypropyl)benzimidazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclobutyl]methyl]benzimidazole-5-carboxylate
CID 161458875
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[1-(fluoromethyl)cyclopropyl]benzimidazole-5-carboxylate
CID 161458872
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731179
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-4-carboxylate
CID 157359206
methyl 2-[[4-[6-[(4-chloro-2-methoxyphenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[2-[(4-chloro-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[2-[(4-chloro-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-difluorophenyl]methyl]-3-(1,2-oxazol-3-ylmethyl)benzimidazole-5-carboxylate
CID 160966165
1-methylazetidine;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-methylbenzimidazole-5-carboxylate
CID 156731273
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
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
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 162244804
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2-phenylethynyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 161220378
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
CID 159733280
3-(2-carboxy-2-methoxyethyl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;propane
CID 156731283

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(3-hydroxypropyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(3-hydroxypropyl)benzimidazole-5-carboxylate (CID 160847034) is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(3-hydroxypropyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(3-hydroxypropyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(3-hydroxypropyl)benzimidazole-5-carboxylate is COC(=O)c1cc(F)c2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)c(F)c3)n(CC3(C(F)F)CC3)c2c1.COC(=O)c1cc(F)c2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)c(F)c3)n(CC3(CC#N)CC3)c2c1.COC(=O)c1cc(F)c2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3(CF)CC3)c2c1.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CC3(CO)CC3)c2c1.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CCCO)c2c1.
What is the InChIKey of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(3-hydroxypropyl)benzimidazole-5-carboxylate?
The InChIKey is SITQOMQIFPLRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F3N5O3.C34H25F5N4O3.C34H26F4N4O3.C34H28F2N4O4.C32H26F2N4O4/c1-45-34(44)24-16-28(38)33-30(17-24)43(20-35(9-10-35)11-12-39)31(42-33)15-21-6-8-25(27(37)13-21)29-3-2-4-32(41-29)46-19-23-7-5-22(18-40)14-26(23)36;1-45-32(44)22-14-26(37)31-28(15-22)43(18-34(9-10-34)33(38)39)29(42-31)13-19-6-8-23(25(36)11-19)27-3-2-4-30(41-27)46-17-21-7-5-20(16-40)12-24(21)35;1-44-33(43)24-13-27(38)32-29(14-24)42(19-34(18-35)9-10-34)30(41-32)15-21-7-8-22(12-26(21)37)28-3-2-4-31(40-28)45-17-23-6-5-20(16-39)11-25(23)36;1-43-33(42)24-9-10-29-30(15-24)40(19-34(20-41)11-12-34)31(38-29)16-22-7-8-23(14-27(22)36)28-3-2-4-32(39-28)44-18-25-6-5-21(17-37)13-26(25)35;1-41-32(40)23-10-11-28-29(16-23)38(12-3-13-39)30(36-28)17-21-8-9-22(15-26(21)34)27-4-2-5-31(37-27)42-19-24-7-6-20(18-35)14-25(24)33/h2-8,13-14,16-17H,9-11,15,19-20H2,1H3;2-8,11-12,14-15,33H,9-10,13,17-18H2,1H3;2-8,11-14H,9-10,15,17-19H2,1H3;2-10,13-15,41H,11-12,16,18-20H2,1H3;2,4-11,14-16,39H,3,12-13,17,19H2,1H3.
What are the key properties of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(3-hydroxypropyl)benzimidazole-5-carboxylate?
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(3-hydroxypropyl)benzimidazole-5-carboxylate has a molecular weight of 3032.00 g/mol, XLogP of 33.08, 50 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclopropyl]methyl]-7-fluorobenzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(3-hydroxypropyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 160847034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).