2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(2S)-2-methoxy-3-(methylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid;methyl 2-[[3-acetamido-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-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]-3-[(2R)-2-methoxy-3-(2-methoxyethylamino)-3-oxopropyl]benzimidazole-5-carboxylate

C168H142F10N24O25 — CID 157437017

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(2S)-2-methoxy-3-(methylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid;methyl 2-[[3-acetamido-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-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]-3-[(2R)-2-methoxy-3-(2-methoxyethylamino)-3-oxopropyl]benzimidazole-5-carboxylate
SMILESCNC(=O)[C@H](Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21)OC.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@H](OC)C(N)=O)c2c1.COCCNC(=O)[C@@H](Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21)OC.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)c(NC(C)=O)c2)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3nc(OCc4ccc(C#N)cc4F)ccc3F)cc2F)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C36H33F2N5O6.C34H30FN5O5.2C33H27F2N5O5.C32H25F3N4O4/c1-46-14-13-40-35(44)32(47-2)20-43-31-17-25(36(45)48-3)11-12-30(31)41-33(43)18-23-9-10-24(16-28(23)38)29-5-4-6-34(42-29)49-21-26-8-7-22(19-39)15-27(26)37;1-21(41)37-30-16-22(17-32-38-29-12-10-24(34(42)44-3)18-31(29)40(32)13-14-43-2)8-11-26(30)28-5-4-6-33(39-28)45-20-25-9-7-23(19-36)15-27(25)35;1-43-29(32(37)41)17-40-28-14-22(33(42)44-2)10-11-27(28)38-30(40)15-20-8-9-21(13-25(20)35)26-4-3-5-31(39-26)45-18-23-7-6-19(16-36)12-24(23)34;1-37-32(41)29(44-2)17-40-28-14-22(33(42)43)10-11-27(28)38-30(40)15-20-8-9-21(13-25(20)35)26-4-3-5-31(39-26)45-18-23-7-6-19(16-36)12-24(23)34;1-41-12-11-39-28-15-22(32(40)42-2)7-9-27(28)37-29(39)16-20-5-6-21(14-26(20)35)31-24(33)8-10-30(38-31)43-18-23-4-3-19(17-36)13-25(23)34/h4-12,15-17,32H,13-14,18,20-21H2,1-3H3,(H,40,44);4-12,15-16,18H,13-14,17,20H2,1-3H3,(H,37,41);3-14,29H,15,17-18H2,1-2H3,(H2,37,41);3-14,29H,15,17-18H2,1-2H3,(H,37,41)(H,42,43);3-10,13-15H,11-12,16,18H2,1-2H3/t32-;;2*29-;/m1.00./s1
InChIKeyBRFNWROSCCJQNO-OTVXAEGQSA-N
MW3087.11 g/mol
LogP26.22
Rot. Bonds57

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(2S)-2-methoxy-3-(methylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid;methyl 2-[[3-acetamido-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-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]-3-[(2R)-2-methoxy-3-(2-methoxyethylamino)-3-oxopropyl]benzimidazole-5-carboxylate

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(2S)-2-methoxy-3-(methylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid;methyl 2-[[3-acetamido-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-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]-3-[(2R)-2-methoxy-3-(2-methoxyethylamino)-3-oxopropyl]benzimidazole-5-carboxylate (PubChem CID 157437017) has the molecular formula C168H142F10N24O25 and a molecular weight of 3087.11 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(2S)-2-methoxy-3-(methylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid;methyl 2-[[3-acetamido-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-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]-3-[(2R)-2-methoxy-3-(2-methoxyethylamino)-3-oxopropyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(2S)-2-methoxy-3-(methylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid;methyl 2-[[3-acetamido-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-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]-3-[(2R)-2-methoxy-3-(2-methoxyethylamino)-3-oxopropyl]benzimidazole-5-carboxylate
PubChem CID157437017
Molecular FormulaC168H142F10N24O25
Molecular Weight3087.11 g/mol
Exact Mass3085.04
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(2S)-2-methoxy-3-(methylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid;methyl 2-[[3-acetamido-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-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]-3-[(2R)-2-methoxy-3-(2-methoxyethylamino)-3-oxopropyl]benzimidazole-5-carboxylate
SMILESCNC(=O)[C@H](Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21)OC.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@H](OC)C(N)=O)c2c1.COCCNC(=O)[C@@H](Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21)OC.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)c(NC(C)=O)c2)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3nc(OCc4ccc(C#N)cc4F)ccc3F)cc2F)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C36H33F2N5O6.C34H30FN5O5.2C33H27F2N5O5.C32H25F3N4O4/c1-46-14-13-40-35(44)32(47-2)20-43-31-17-25(36(45)48-3)11-12-30(31)41-33(43)18-23-9-10-24(16-28(23)38)29-5-4-6-34(42-29)49-21-26-8-7-22(19-39)15-27(26)37;1-21(41)37-30-16-22(17-32-38-29-12-10-24(34(42)44-3)18-31(29)40(32)13-14-43-2)8-11-26(30)28-5-4-6-33(39-28)45-20-25-9-7-23(19-36)15-27(25)35;1-43-29(32(37)41)17-40-28-14-22(33(42)44-2)10-11-27(28)38-30(40)15-20-8-9-21(13-25(20)35)26-4-3-5-31(39-26)45-18-23-7-6-19(16-36)12-24(23)34;1-37-32(41)29(44-2)17-40-28-14-22(33(42)43)10-11-27(28)38-30(40)15-20-8-9-21(13-25(20)35)26-4-3-5-31(39-26)45-18-23-7-6-19(16-36)12-24(23)34;1-41-12-11-39-28-15-22(32(40)42-2)7-9-27(28)37-29(39)16-20-5-6-21(14-26(20)35)31-24(33)8-10-30(38-31)43-18-23-4-3-19(17-36)13-25(23)34/h4-12,15-17,32H,13-14,18,20-21H2,1-3H3,(H,40,44);4-12,15-16,18H,13-14,17,20H2,1-3H3,(H,37,41);3-14,29H,15,17-18H2,1-2H3,(H2,37,41);3-14,29H,15,17-18H2,1-2H3,(H,37,41)(H,42,43);3-10,13-15H,11-12,16,18H2,1-2H3/t32-;;2*29-;/m1.00./s1
InChIKeyBRFNWROSCCJQNO-OTVXAEGQSA-N
XLogP26.22
TPSA646.92 Ų
H-Bond Donors5
H-Bond Acceptors44
Rotatable Bonds57
Heavy Atoms227
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003087.11
LogP ≤ 526.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(2S)-2-methoxy-3-(methylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid;methyl 2-[[3-acetamido-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-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]-3-[(2R)-2-methoxy-3-(2-methoxyethylamino)-3-oxopropyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

US20230271949, Example 10
CID 168678363
US20230271949, Example 12
CID 168678365
US20230271949, Example 44
CID 168678397
3-[(3R,4S)-1-acetyl-4-methoxypyrrolidin-3-yl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid
CID 156295856
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2R,4R)-4-hydroxypyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate
CID 156295886
2-[[4-[6-[(4-Cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(methoxycarbonylamino)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 156295894
3-[(2R)-3-amino-2-methoxy-3-oxopropyl]-2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 156306476
2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2R)-2-methoxy-3-(2-methoxyethylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid
CID 156306478
3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 156306479
2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2R)-2-methoxy-3-(methylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid
CID 156306481
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(2S)-2-methoxy-3-(methylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid
CID 156306484
2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(2S)-2-methoxy-3-(2-methoxyethylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid
CID 156306485

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(2S)-2-methoxy-3-(methylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid;methyl 2-[[3-acetamido-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-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]-3-[(2R)-2-methoxy-3-(2-methoxyethylamino)-3-oxopropyl]benzimidazole-5-carboxylate?
The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(2S)-2-methoxy-3-(methylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid;methyl 2-[[3-acetamido-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-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]-3-[(2R)-2-methoxy-3-(2-methoxyethylamino)-3-oxopropyl]benzimidazole-5-carboxylate (CID 157437017) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(2S)-2-methoxy-3-(methylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid;methyl 2-[[3-acetamido-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-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]-3-[(2R)-2-methoxy-3-(2-methoxyethylamino)-3-oxopropyl]benzimidazole-5-carboxylate.
What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(2S)-2-methoxy-3-(methylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid;methyl 2-[[3-acetamido-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-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]-3-[(2R)-2-methoxy-3-(2-methoxyethylamino)-3-oxopropyl]benzimidazole-5-carboxylate?
The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(2S)-2-methoxy-3-(methylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid;methyl 2-[[3-acetamido-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-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]-3-[(2R)-2-methoxy-3-(2-methoxyethylamino)-3-oxopropyl]benzimidazole-5-carboxylate is CNC(=O)[C@H](Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21)OC.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@H](OC)C(N)=O)c2c1.COCCNC(=O)[C@@H](Cn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)OC)cc21)OC.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(C#N)cc4F)n3)c(NC(C)=O)c2)nc2ccc(C(=O)OC)cc21.COCCn1c(Cc2ccc(-c3nc(OCc4ccc(C#N)cc4F)ccc3F)cc2F)nc2ccc(C(=O)OC)cc21.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(2S)-2-methoxy-3-(methylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid;methyl 2-[[3-acetamido-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-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]-3-[(2R)-2-methoxy-3-(2-methoxyethylamino)-3-oxopropyl]benzimidazole-5-carboxylate?
The InChIKey is BRFNWROSCCJQNO-OTVXAEGQSA-N. The full InChI is InChI=1S/C36H33F2N5O6.C34H30FN5O5.2C33H27F2N5O5.C32H25F3N4O4/c1-46-14-13-40-35(44)32(47-2)20-43-31-17-25(36(45)48-3)11-12-30(31)41-33(43)18-23-9-10-24(16-28(23)38)29-5-4-6-34(42-29)49-21-26-8-7-22(19-39)15-27(26)37;1-21(41)37-30-16-22(17-32-38-29-12-10-24(34(42)44-3)18-31(29)40(32)13-14-43-2)8-11-26(30)28-5-4-6-33(39-28)45-20-25-9-7-23(19-36)15-27(25)35;1-43-29(32(37)41)17-40-28-14-22(33(42)44-2)10-11-27(28)38-30(40)15-20-8-9-21(13-25(20)35)26-4-3-5-31(39-26)45-18-23-7-6-19(16-36)12-24(23)34;1-37-32(41)29(44-2)17-40-28-14-22(33(42)43)10-11-27(28)38-30(40)15-20-8-9-21(13-25(20)35)26-4-3-5-31(39-26)45-18-23-7-6-19(16-36)12-24(23)34;1-41-12-11-39-28-15-22(32(40)42-2)7-9-27(28)37-29(39)16-20-5-6-21(14-26(20)35)31-24(33)8-10-30(38-31)43-18-23-4-3-19(17-36)13-25(23)34/h4-12,15-17,32H,13-14,18,20-21H2,1-3H3,(H,40,44);4-12,15-16,18H,13-14,17,20H2,1-3H3,(H,37,41);3-14,29H,15,17-18H2,1-2H3,(H2,37,41);3-14,29H,15,17-18H2,1-2H3,(H,37,41)(H,42,43);3-10,13-15H,11-12,16,18H2,1-2H3/t32-;;2*29-;/m1.00./s1.
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(2S)-2-methoxy-3-(methylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid;methyl 2-[[3-acetamido-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-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]-3-[(2R)-2-methoxy-3-(2-methoxyethylamino)-3-oxopropyl]benzimidazole-5-carboxylate?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(2S)-2-methoxy-3-(methylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid;methyl 2-[[3-acetamido-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-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]-3-[(2R)-2-methoxy-3-(2-methoxyethylamino)-3-oxopropyl]benzimidazole-5-carboxylate has a molecular weight of 3087.11 g/mol, XLogP of 26.22, 57 rotatable bonds, 5 hydrogen bond donors, and 44 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]-3-[(2S)-2-methoxy-3-(methylamino)-3-oxopropyl]benzimidazole-5-carboxylic acid;methyl 2-[[3-acetamido-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 3-[(2S)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-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]-3-[(2R)-2-methoxy-3-(2-methoxyethylamino)-3-oxopropyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 157437017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).