1-[[6-[3-fluoro-4-[[6-methoxycarbonyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-2-oxopyridine-4-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-cyclopropylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridin-3-ylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C204H172F6N26O29 — CID 160994218

IUPAC1-[[6-[3-fluoro-4-[[6-methoxycarbonyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-2-oxopyridine-4-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-cyclopropylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridin-3-ylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2-c2ccccc2)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2-c2cccnc2)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2C2CC2)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2O)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCn4ccc(C#N)cc4=O)n3)cc2F)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCn4ccc(C(=O)O)cc4=O)n3)cc2F)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C38H31FN4O4.C37H30FN5O4.C35H31FN4O4.C32H27FN4O5.C31H26FN5O5.C31H27FN4O7/c1-45-18-17-43-35-21-29(38(44)46-2)15-16-34(35)41-36(43)22-27-13-14-28(20-31(27)26-7-4-3-5-8-26)33-9-6-10-37(42-33)47-24-30-12-11-25(23-40)19-32(30)39;1-45-16-15-43-34-19-27(37(44)46-2)12-13-33(34)41-35(43)20-25-10-11-26(18-30(25)28-5-4-14-40-22-28)32-6-3-7-36(42-32)47-23-29-9-8-24(21-39)17-31(29)38;1-42-15-14-40-32-18-26(35(41)43-2)12-13-31(32)38-33(40)19-24-10-11-25(17-28(24)23-8-9-23)30-4-3-5-34(39-30)44-21-27-7-6-22(20-37)16-29(27)36;1-40-13-12-37-28-15-23(32(39)41-2)10-11-27(28)35-30(37)17-22-9-8-21(16-29(22)38)26-4-3-5-31(36-26)42-19-24-7-6-20(18-34)14-25(24)33;1-40-13-12-37-27-16-23(31(39)41-2)8-9-26(27)34-28(37)17-21-6-7-22(15-24(21)32)25-4-3-5-29(35-25)42-19-36-11-10-20(18-33)14-30(36)38;1-41-13-12-36-26-15-22(31(40)42-2)8-9-25(26)33-27(36)16-19-6-7-20(14-23(19)32)24-4-3-5-28(34-24)43-18-35-11-10-21(30(38)39)17-29(35)37/h3-16,19-21H,17-18,22,24H2,1-2H3;3-14,17-19,22H,15-16,20,23H2,1-2H3;3-7,10-13,16-18,23H,8-9,14-15,19,21H2,1-2H3;3-11,14-16,38H,12-13,17,19H2,1-2H3;3-11,14-16H,12-13,17,19H2,1-2H3;3-11,14-15,17H,12-13,16,18H2,1-2H3,(H,38,39)
InChIKeyTVALDUXGTXMIHD-UHFFFAOYSA-N
MW3565.76 g/mol
LogP34.65
Rot. Bonds64

About 1-[[6-[3-fluoro-4-[[6-methoxycarbonyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-2-oxopyridine-4-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-cyclopropylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridin-3-ylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

1-[[6-[3-fluoro-4-[[6-methoxycarbonyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-2-oxopyridine-4-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-cyclopropylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridin-3-ylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 160994218) has the molecular formula C204H172F6N26O29 and a molecular weight of 3565.76 g/mol. Its IUPAC name is 1-[[6-[3-fluoro-4-[[6-methoxycarbonyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-2-oxopyridine-4-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-cyclopropylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridin-3-ylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Name1-[[6-[3-fluoro-4-[[6-methoxycarbonyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-2-oxopyridine-4-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-cyclopropylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridin-3-ylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID160994218
Molecular FormulaC204H172F6N26O29
Molecular Weight3565.76 g/mol
Exact Mass3563.27
IUPAC Name1-[[6-[3-fluoro-4-[[6-methoxycarbonyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-2-oxopyridine-4-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-cyclopropylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridin-3-ylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2-c2ccccc2)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2-c2cccnc2)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2C2CC2)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2O)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCn4ccc(C#N)cc4=O)n3)cc2F)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCn4ccc(C(=O)O)cc4=O)n3)cc2F)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C38H31FN4O4.C37H30FN5O4.C35H31FN4O4.C32H27FN4O5.C31H26FN5O5.C31H27FN4O7/c1-45-18-17-43-35-21-29(38(44)46-2)15-16-34(35)41-36(43)22-27-13-14-28(20-31(27)26-7-4-3-5-8-26)33-9-6-10-37(42-33)47-24-30-12-11-25(23-40)19-32(30)39;1-45-16-15-43-34-19-27(37(44)46-2)12-13-33(34)41-35(43)20-25-10-11-26(18-30(25)28-5-4-14-40-22-28)32-6-3-7-36(42-32)47-23-29-9-8-24(21-39)17-31(29)38;1-42-15-14-40-32-18-26(35(41)43-2)12-13-31(32)38-33(40)19-24-10-11-25(17-28(24)23-8-9-23)30-4-3-5-34(39-30)44-21-27-7-6-22(20-37)16-29(27)36;1-40-13-12-37-28-15-23(32(39)41-2)10-11-27(28)35-30(37)17-22-9-8-21(16-29(22)38)26-4-3-5-31(36-26)42-19-24-7-6-20(18-34)14-25(24)33;1-40-13-12-37-27-16-23(31(39)41-2)8-9-26(27)34-28(37)17-21-6-7-22(15-24(21)32)25-4-3-5-29(35-25)42-19-36-11-10-20(18-33)14-30(36)38;1-41-13-12-36-26-15-22(31(40)42-2)8-9-25(26)33-27(36)16-19-6-7-20(14-23(19)32)24-4-3-5-28(34-24)43-18-35-11-10-21(30(38)39)17-29(35)37/h3-16,19-21H,17-18,22,24H2,1-2H3;3-14,17-19,22H,15-16,20,23H2,1-2H3;3-7,10-13,16-18,23H,8-9,14-15,19,21H2,1-2H3;3-11,14-16,38H,12-13,17,19H2,1-2H3;3-11,14-16H,12-13,17,19H2,1-2H3;3-11,14-15,17H,12-13,16,18H2,1-2H3,(H,38,39)
InChIKeyTVALDUXGTXMIHD-UHFFFAOYSA-N
XLogP34.65
TPSA686.19 Ų
H-Bond Donors2
H-Bond Acceptors54
Rotatable Bonds64
Heavy Atoms265
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003565.76
LogP ≤ 534.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

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

Analyze 1-[[6-[3-fluoro-4-[[6-methoxycarbonyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-2-oxopyridine-4-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-cyclopropylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridin-3-ylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2-phenylethynyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 161220378
methyl 2-[[4-[6-[(4-carbamoyl-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 161269640
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]-3-methylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731179
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
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]-3-(2-methoxypropyl)benzimidazole-5-carboxylic acid;ethane;N-methylformamide
CID 156731221
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-[[2-fluoro-4-(6-phenacyloxy-2-pyridinyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 159733278
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[1-(fluoromethyl)cyclopropyl]benzimidazole-5-carboxylate
CID 161458872
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxolan-3-yl)benzimidazole-5-carboxylic acid
CID 174242186
methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731364

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[3-fluoro-4-[[6-methoxycarbonyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-2-oxopyridine-4-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-cyclopropylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridin-3-ylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of 1-[[6-[3-fluoro-4-[[6-methoxycarbonyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-2-oxopyridine-4-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-cyclopropylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridin-3-ylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 160994218) is 1-[[6-[3-fluoro-4-[[6-methoxycarbonyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-2-oxopyridine-4-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-cyclopropylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridin-3-ylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for 1-[[6-[3-fluoro-4-[[6-methoxycarbonyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-2-oxopyridine-4-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-cyclopropylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridin-3-ylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for 1-[[6-[3-fluoro-4-[[6-methoxycarbonyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-2-oxopyridine-4-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-cyclopropylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridin-3-ylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2-c2ccccc2)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2-c2cccnc2)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2C2CC2)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2O)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCn4ccc(C#N)cc4=O)n3)cc2F)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3cccc(OCn4ccc(C(=O)O)cc4=O)n3)cc2F)nc2ccc(C(=O)OC)cc21.
What is the InChIKey of 1-[[6-[3-fluoro-4-[[6-methoxycarbonyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-2-oxopyridine-4-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-cyclopropylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridin-3-ylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is TVALDUXGTXMIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31FN4O4.C37H30FN5O4.C35H31FN4O4.C32H27FN4O5.C31H26FN5O5.C31H27FN4O7/c1-45-18-17-43-35-21-29(38(44)46-2)15-16-34(35)41-36(43)22-27-13-14-28(20-31(27)26-7-4-3-5-8-26)33-9-6-10-37(42-33)47-24-30-12-11-25(23-40)19-32(30)39;1-45-16-15-43-34-19-27(37(44)46-2)12-13-33(34)41-35(43)20-25-10-11-26(18-30(25)28-5-4-14-40-22-28)32-6-3-7-36(42-32)47-23-29-9-8-24(21-39)17-31(29)38;1-42-15-14-40-32-18-26(35(41)43-2)12-13-31(32)38-33(40)19-24-10-11-25(17-28(24)23-8-9-23)30-4-3-5-34(39-30)44-21-27-7-6-22(20-37)16-29(27)36;1-40-13-12-37-28-15-23(32(39)41-2)10-11-27(28)35-30(37)17-22-9-8-21(16-29(22)38)26-4-3-5-31(36-26)42-19-24-7-6-20(18-34)14-25(24)33;1-40-13-12-37-27-16-23(31(39)41-2)8-9-26(27)34-28(37)17-21-6-7-22(15-24(21)32)25-4-3-5-29(35-25)42-19-36-11-10-20(18-33)14-30(36)38;1-41-13-12-36-26-15-22(31(40)42-2)8-9-25(26)33-27(36)16-19-6-7-20(14-23(19)32)24-4-3-5-28(34-24)43-18-35-11-10-21(30(38)39)17-29(35)37/h3-16,19-21H,17-18,22,24H2,1-2H3;3-14,17-19,22H,15-16,20,23H2,1-2H3;3-7,10-13,16-18,23H,8-9,14-15,19,21H2,1-2H3;3-11,14-16,38H,12-13,17,19H2,1-2H3;3-11,14-16H,12-13,17,19H2,1-2H3;3-11,14-15,17H,12-13,16,18H2,1-2H3,(H,38,39).
What are the key properties of 1-[[6-[3-fluoro-4-[[6-methoxycarbonyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-2-oxopyridine-4-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-cyclopropylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridin-3-ylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
1-[[6-[3-fluoro-4-[[6-methoxycarbonyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-2-oxopyridine-4-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-cyclopropylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridin-3-ylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 3565.76 g/mol, XLogP of 34.65, 64 rotatable bonds, 2 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[3-fluoro-4-[[6-methoxycarbonyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-2-oxopyridine-4-carboxylic acid;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-cyclopropylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-hydroxyphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-phenylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridin-3-ylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 160994218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).