4-[[6-[4-[[1-[[(2R)-1-acetylazetidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[1-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;N-[2-[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-6-(1-hydroxyethenyl)benzimidazol-1-yl]ethyl]acetamide;methyl 3-[[(2R)-1-acetyl-4,4-difluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate

C177H147F14N25O17 — CID 160803712

IUPAC4-[[6-[4-[[1-[[(2R)-1-acetylazetidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[1-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;N-[2-[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-6-(1-hydroxyethenyl)benzimidazol-1-yl]ethyl]acetamide;methyl 3-[[(2R)-1-acetyl-4,4-difluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate
SMILESC=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@H]3CCCN3C(C)=O)c2c1.C=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CCNC(C)=O)c2c1.C=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@H]3CCN3C(C)=O)c2c1.COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@H]3CC(F)(F)CN3C(C)=O)c2c1.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@H]3CCCN(C(C)=O)C3)c2c1
InChIInChI=1S/C37H33F2N5O4.C36H28F5N5O4.C36H30F3N5O3.C35H29F2N5O3.C33H27F2N5O3/c1-23(45)43-14-4-5-25(20-43)21-44-34-17-28(37(46)47-2)12-13-33(34)41-35(44)18-26-10-11-27(16-31(26)39)32-6-3-7-36(42-32)48-22-29-9-8-24(19-40)15-30(29)38;1-20(47)46-19-36(40,41)15-25(46)17-45-32-12-22(35(48)49-2)8-9-31(32)43-33(45)13-24-11-29(39)26(14-28(24)38)30-4-3-5-34(44-30)50-18-23-7-6-21(16-42)10-27(23)37;1-21(45)24-10-11-33-34(15-24)44(19-27-5-4-12-43(27)22(2)46)35(41-33)16-26-14-31(39)28(17-30(26)38)32-6-3-7-36(42-32)47-20-25-9-8-23(18-40)13-29(25)37;1-21(43)24-10-11-32-33(16-24)42(19-28-12-13-41(28)22(2)44)34(39-32)17-25-8-9-26(15-30(25)37)31-4-3-5-35(40-31)45-20-27-7-6-23(18-38)14-29(27)36;1-20(41)23-10-11-30-31(16-23)40(13-12-37-21(2)42)32(38-30)17-24-8-9-25(15-28(24)35)29-4-3-5-33(39-29)43-19-26-7-6-22(18-36)14-27(26)34/h3,6-13,15-17,25H,4-5,14,18,20-22H2,1-2H3;3-12,14,25H,13,15,17-19H2,1-2H3;3,6-11,13-15,17,27,45H,1,4-5,12,16,19-20H2,2H3;3-11,14-16,28,43H,1,12-13,17,19-20H2,2H3;3-11,14-16,41H,1,12-13,17,19H2,2H3,(H,37,42)/t2*25-;27-;28-;/m0111./s1
InChIKeySDKJTFQLTIEKJM-KPLMGIRQSA-N
MW3162.25 g/mol
LogP32.81
Rot. Bonds46

About 4-[[6-[4-[[1-[[(2R)-1-acetylazetidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[1-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;N-[2-[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-6-(1-hydroxyethenyl)benzimidazol-1-yl]ethyl]acetamide;methyl 3-[[(2R)-1-acetyl-4,4-difluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate

4-[[6-[4-[[1-[[(2R)-1-acetylazetidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[1-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;N-[2-[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-6-(1-hydroxyethenyl)benzimidazol-1-yl]ethyl]acetamide;methyl 3-[[(2R)-1-acetyl-4,4-difluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate (PubChem CID 160803712) has the molecular formula C177H147F14N25O17 and a molecular weight of 3162.25 g/mol. Its IUPAC name is 4-[[6-[4-[[1-[[(2R)-1-acetylazetidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[1-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;N-[2-[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-6-(1-hydroxyethenyl)benzimidazol-1-yl]ethyl]acetamide;methyl 3-[[(2R)-1-acetyl-4,4-difluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Name4-[[6-[4-[[1-[[(2R)-1-acetylazetidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[1-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;N-[2-[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-6-(1-hydroxyethenyl)benzimidazol-1-yl]ethyl]acetamide;methyl 3-[[(2R)-1-acetyl-4,4-difluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate
PubChem CID160803712
Molecular FormulaC177H147F14N25O17
Molecular Weight3162.25 g/mol
Exact Mass3160.12
IUPAC Name4-[[6-[4-[[1-[[(2R)-1-acetylazetidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[1-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;N-[2-[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-6-(1-hydroxyethenyl)benzimidazol-1-yl]ethyl]acetamide;methyl 3-[[(2R)-1-acetyl-4,4-difluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate
SMILESC=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@H]3CCCN3C(C)=O)c2c1.C=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CCNC(C)=O)c2c1.C=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@H]3CCN3C(C)=O)c2c1.COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@H]3CC(F)(F)CN3C(C)=O)c2c1.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@H]3CCCN(C(C)=O)C3)c2c1
InChIInChI=1S/C37H33F2N5O4.C36H28F5N5O4.C36H30F3N5O3.C35H29F2N5O3.C33H27F2N5O3/c1-23(45)43-14-4-5-25(20-43)21-44-34-17-28(37(46)47-2)12-13-33(34)41-35(44)18-26-10-11-27(16-31(26)39)32-6-3-7-36(42-32)48-22-29-9-8-24(19-40)15-30(29)38;1-20(47)46-19-36(40,41)15-25(46)17-45-32-12-22(35(48)49-2)8-9-31(32)43-33(45)13-24-11-29(39)26(14-28(24)38)30-4-3-5-34(44-30)50-18-23-7-6-21(16-42)10-27(23)37;1-21(45)24-10-11-33-34(15-24)44(19-27-5-4-12-43(27)22(2)46)35(41-33)16-26-14-31(39)28(17-30(26)38)32-6-3-7-36(42-32)47-20-25-9-8-23(18-40)13-29(25)37;1-21(43)24-10-11-32-33(16-24)42(19-28-12-13-41(28)22(2)44)34(39-32)17-25-8-9-26(15-30(25)37)31-4-3-5-35(40-31)45-20-27-7-6-23(18-38)14-29(27)36;1-20(41)23-10-11-30-31(16-23)40(13-12-37-21(2)42)32(38-30)17-24-8-9-25(15-28(24)35)29-4-3-5-33(39-29)43-19-26-7-6-22(18-36)14-27(26)34/h3,6-13,15-17,25H,4-5,14,18,20-22H2,1-2H3;3-12,14,25H,13,15,17-19H2,1-2H3;3,6-11,13-15,17,27,45H,1,4-5,12,16,19-20H2,2H3;3-11,14-16,28,43H,1,12-13,17,19-20H2,2H3;3-11,14-16,41H,1,12-13,17,19H2,2H3,(H,37,42)/t2*25-;27-;28-;/m0111./s1
InChIKeySDKJTFQLTIEKJM-KPLMGIRQSA-N
XLogP32.81
TPSA542.28 Ų
H-Bond Donors4
H-Bond Acceptors37
Rotatable Bonds46
Heavy Atoms233
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003162.25
LogP ≤ 532.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 4-[[6-[4-[[1-[[(2R)-1-acetylazetidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[1-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;N-[2-[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-6-(1-hydroxyethenyl)benzimidazol-1-yl]ethyl]acetamide;methyl 3-[[(2R)-1-acetyl-4,4-difluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

US20230271949, Example 56
CID 168678409
US20230271949, Example 10
CID 168678363
US20230271949, Example 12
CID 168678365
US20230271949, Example 44
CID 168678397
US20230271949, Example 47
CID 168678400
2-[[4-[6-[(4-Cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[1-(cyclopropanecarbonyl)-3-methoxyazetidin-3-yl]methyl]benzimidazole-5-carboxylic acid
CID 156295822
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-fluorophenyl]methyl]-3-[[(2R)-1-(2,2-dimethylpropanoyl)azetidin-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 156295892
3-[(2-Acetyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid
CID 156295924
3-[(2-Acetyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 156306472
3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-[[2-fluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 156306791

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[[1-[[(2R)-1-acetylazetidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[1-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;N-[2-[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-6-(1-hydroxyethenyl)benzimidazol-1-yl]ethyl]acetamide;methyl 3-[[(2R)-1-acetyl-4,4-difluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of 4-[[6-[4-[[1-[[(2R)-1-acetylazetidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[1-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;N-[2-[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-6-(1-hydroxyethenyl)benzimidazol-1-yl]ethyl]acetamide;methyl 3-[[(2R)-1-acetyl-4,4-difluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate (CID 160803712) is 4-[[6-[4-[[1-[[(2R)-1-acetylazetidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[1-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;N-[2-[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-6-(1-hydroxyethenyl)benzimidazol-1-yl]ethyl]acetamide;methyl 3-[[(2R)-1-acetyl-4,4-difluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for 4-[[6-[4-[[1-[[(2R)-1-acetylazetidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[1-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;N-[2-[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-6-(1-hydroxyethenyl)benzimidazol-1-yl]ethyl]acetamide;methyl 3-[[(2R)-1-acetyl-4,4-difluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for 4-[[6-[4-[[1-[[(2R)-1-acetylazetidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[1-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;N-[2-[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-6-(1-hydroxyethenyl)benzimidazol-1-yl]ethyl]acetamide;methyl 3-[[(2R)-1-acetyl-4,4-difluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate is C=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@H]3CCCN3C(C)=O)c2c1.C=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(CCNC(C)=O)c2c1.C=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@H]3CCN3C(C)=O)c2c1.COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@H]3CC(F)(F)CN3C(C)=O)c2c1.COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C[C@H]3CCCN(C(C)=O)C3)c2c1.
What is the InChIKey of 4-[[6-[4-[[1-[[(2R)-1-acetylazetidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[1-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;N-[2-[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-6-(1-hydroxyethenyl)benzimidazol-1-yl]ethyl]acetamide;methyl 3-[[(2R)-1-acetyl-4,4-difluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate?
The InChIKey is SDKJTFQLTIEKJM-KPLMGIRQSA-N. The full InChI is InChI=1S/C37H33F2N5O4.C36H28F5N5O4.C36H30F3N5O3.C35H29F2N5O3.C33H27F2N5O3/c1-23(45)43-14-4-5-25(20-43)21-44-34-17-28(37(46)47-2)12-13-33(34)41-35(44)18-26-10-11-27(16-31(26)39)32-6-3-7-36(42-32)48-22-29-9-8-24(19-40)15-30(29)38;1-20(47)46-19-36(40,41)15-25(46)17-45-32-12-22(35(48)49-2)8-9-31(32)43-33(45)13-24-11-29(39)26(14-28(24)38)30-4-3-5-34(44-30)50-18-23-7-6-21(16-42)10-27(23)37;1-21(45)24-10-11-33-34(15-24)44(19-27-5-4-12-43(27)22(2)46)35(41-33)16-26-14-31(39)28(17-30(26)38)32-6-3-7-36(42-32)47-20-25-9-8-23(18-40)13-29(25)37;1-21(43)24-10-11-32-33(16-24)42(19-28-12-13-41(28)22(2)44)34(39-32)17-25-8-9-26(15-30(25)37)31-4-3-5-35(40-31)45-20-27-7-6-23(18-38)14-29(27)36;1-20(41)23-10-11-30-31(16-23)40(13-12-37-21(2)42)32(38-30)17-24-8-9-25(15-28(24)35)29-4-3-5-33(39-29)43-19-26-7-6-22(18-36)14-27(26)34/h3,6-13,15-17,25H,4-5,14,18,20-22H2,1-2H3;3-12,14,25H,13,15,17-19H2,1-2H3;3,6-11,13-15,17,27,45H,1,4-5,12,16,19-20H2,2H3;3-11,14-16,28,43H,1,12-13,17,19-20H2,2H3;3-11,14-16,41H,1,12-13,17,19H2,2H3,(H,37,42)/t2*25-;27-;28-;/m0111./s1.
What are the key properties of 4-[[6-[4-[[1-[[(2R)-1-acetylazetidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[1-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;N-[2-[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-6-(1-hydroxyethenyl)benzimidazol-1-yl]ethyl]acetamide;methyl 3-[[(2R)-1-acetyl-4,4-difluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate?
4-[[6-[4-[[1-[[(2R)-1-acetylazetidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[1-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;N-[2-[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-6-(1-hydroxyethenyl)benzimidazol-1-yl]ethyl]acetamide;methyl 3-[[(2R)-1-acetyl-4,4-difluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate has a molecular weight of 3162.25 g/mol, XLogP of 32.81, 46 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[[1-[[(2R)-1-acetylazetidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;4-[[6-[4-[[1-[[(2R)-1-acetylpyrrolidin-2-yl]methyl]-6-(1-hydroxyethenyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile;N-[2-[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-6-(1-hydroxyethenyl)benzimidazol-1-yl]ethyl]acetamide;methyl 3-[[(2R)-1-acetyl-4,4-difluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(3R)-1-acetylpiperidin-3-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 160803712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).