(2S)-3-[6-acetyl-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxypropanamide;3-[(2R)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxy-3-oxopentyl)benzimidazole-5-carboxylic acid

C101H86F4N14O12 — CID 160901874

IUPAC(2S)-3-[6-acetyl-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxypropanamide;3-[(2R)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxy-3-oxopentyl)benzimidazole-5-carboxylic acid
SMILESCO[C@@H](Cn1c(Cc2ccc(-c3cccc(CCc4ccc(C#N)cc4F)n3)cc2)nc2ccc(C(C)=O)cc21)C(N)=O.CO[C@H](Cn1c(Cc2ccc(-c3cccc(CCc4ccc(C#N)cc4F)n3)cc2)nc2ccc(C(=O)O)cc21)C(N)=O.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4CC(OC)C(=O)CC)c(F)c3)n2)c(F)c1
InChIInChI=1S/C34H28F2N4O5.C34H30FN5O3.C33H28FN5O4/c1-4-30(41)31(44-3)18-40-29-15-22(34(42)43)11-13-28(29)38-32(40)16-20-8-9-21(14-25(20)35)27-6-5-7-33(39-27)45-19-23-10-12-24(37-2)17-26(23)36;1-21(41)26-13-15-30-31(18-26)40(20-32(43-2)34(37)42)33(39-30)17-22-6-10-25(11-7-22)29-5-3-4-27(38-29)14-12-24-9-8-23(19-36)16-28(24)35;1-43-30(32(36)40)19-39-29-17-24(33(41)42)12-14-28(29)38-31(39)16-20-5-9-23(10-6-20)27-4-2-3-25(37-27)13-11-22-8-7-21(18-35)15-26(22)34/h5-15,17,31H,4,16,18-19H2,1,3H3,(H,42,43);3-11,13,15-16,18,32H,12,14,17,20H2,1-2H3,(H2,37,42);2-10,12,14-15,17,30H,11,13,16,19H2,1H3,(H2,36,40)(H,41,42)/t;32-;30-/m.01/s1
InChIKeySPPOMZNPHHDDFC-JIPNPWNKSA-N
MW1763.88 g/mol
LogP16.66
Rot. Bonds34

About (2S)-3-[6-acetyl-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxypropanamide;3-[(2R)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxy-3-oxopentyl)benzimidazole-5-carboxylic acid

(2S)-3-[6-acetyl-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxypropanamide;3-[(2R)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxy-3-oxopentyl)benzimidazole-5-carboxylic acid (PubChem CID 160901874) has the molecular formula C101H86F4N14O12 and a molecular weight of 1763.88 g/mol. Its IUPAC name is (2S)-3-[6-acetyl-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxypropanamide;3-[(2R)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxy-3-oxopentyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-[6-acetyl-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxypropanamide;3-[(2R)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxy-3-oxopentyl)benzimidazole-5-carboxylic acid
PubChem CID160901874
Molecular FormulaC101H86F4N14O12
Molecular Weight1763.88 g/mol
Exact Mass1762.65
IUPAC Name(2S)-3-[6-acetyl-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxypropanamide;3-[(2R)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxy-3-oxopentyl)benzimidazole-5-carboxylic acid
SMILESCO[C@@H](Cn1c(Cc2ccc(-c3cccc(CCc4ccc(C#N)cc4F)n3)cc2)nc2ccc(C(C)=O)cc21)C(N)=O.CO[C@H](Cn1c(Cc2ccc(-c3cccc(CCc4ccc(C#N)cc4F)n3)cc2)nc2ccc(C(=O)O)cc21)C(N)=O.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4CC(OC)C(=O)CC)c(F)c3)n2)c(F)c1
InChIInChI=1S/C34H28F2N4O5.C34H30FN5O3.C33H28FN5O4/c1-4-30(41)31(44-3)18-40-29-15-22(34(42)43)11-13-28(29)38-32(40)16-20-8-9-21(14-25(20)35)27-6-5-7-33(39-27)45-19-23-10-12-24(37-2)17-26(23)36;1-21(41)26-13-15-30-31(18-26)40(20-32(43-2)34(37)42)33(39-30)17-22-6-10-25(11-7-22)29-5-3-4-27(38-29)14-12-24-9-8-23(19-36)16-28(24)35;1-43-30(32(36)40)19-39-29-17-24(33(41)42)12-14-28(29)38-31(39)16-20-5-9-23(10-6-20)27-4-2-3-25(37-27)13-11-22-8-7-21(18-35)15-26(22)34/h5-15,17,31H,4,16,18-19H2,1,3H3,(H,42,43);3-11,13,15-16,18,32H,12,14,17,20H2,1-2H3,(H2,37,42);2-10,12,14-15,17,30H,11,13,16,19H2,1H3,(H2,36,40)(H,41,42)/t;32-;30-/m.01/s1
InChIKeySPPOMZNPHHDDFC-JIPNPWNKSA-N
XLogP16.66
TPSA375.91 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001763.88
LogP ≤ 516.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2S)-3-[6-acetyl-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxypropanamide;3-[(2R)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxy-3-oxopentyl)benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

(2S)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-methylpropanamide
CID 170066695
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
(2R)-3-[6-acetyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxy-N-(2-methoxyethyl)propanamide
CID 158024259
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;azane;ethane
CID 156731074
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
4-[[6-[4-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 160914664
2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 158233690
3-(3-cyano-2,2-dimethylpropyl)-N-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 159113123
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
1-methylazetidine;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-methylbenzimidazole-5-carboxylate
CID 156731273
3-[2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-6-methylbenzimidazol-1-yl]-2,2-dimethylpropanenitrile
CID 159113119

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-acetyl-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxypropanamide;3-[(2R)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxy-3-oxopentyl)benzimidazole-5-carboxylic acid?
The IUPAC name of (2S)-3-[6-acetyl-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxypropanamide;3-[(2R)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxy-3-oxopentyl)benzimidazole-5-carboxylic acid (CID 160901874) is (2S)-3-[6-acetyl-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxypropanamide;3-[(2R)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxy-3-oxopentyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for (2S)-3-[6-acetyl-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxypropanamide;3-[(2R)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxy-3-oxopentyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for (2S)-3-[6-acetyl-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxypropanamide;3-[(2R)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxy-3-oxopentyl)benzimidazole-5-carboxylic acid is CO[C@@H](Cn1c(Cc2ccc(-c3cccc(CCc4ccc(C#N)cc4F)n3)cc2)nc2ccc(C(C)=O)cc21)C(N)=O.CO[C@H](Cn1c(Cc2ccc(-c3cccc(CCc4ccc(C#N)cc4F)n3)cc2)nc2ccc(C(=O)O)cc21)C(N)=O.[C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4CC(OC)C(=O)CC)c(F)c3)n2)c(F)c1.
What is the InChIKey of (2S)-3-[6-acetyl-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxypropanamide;3-[(2R)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxy-3-oxopentyl)benzimidazole-5-carboxylic acid?
The InChIKey is SPPOMZNPHHDDFC-JIPNPWNKSA-N. The full InChI is InChI=1S/C34H28F2N4O5.C34H30FN5O3.C33H28FN5O4/c1-4-30(41)31(44-3)18-40-29-15-22(34(42)43)11-13-28(29)38-32(40)16-20-8-9-21(14-25(20)35)27-6-5-7-33(39-27)45-19-23-10-12-24(37-2)17-26(23)36;1-21(41)26-13-15-30-31(18-26)40(20-32(43-2)34(37)42)33(39-30)17-22-6-10-25(11-7-22)29-5-3-4-27(38-29)14-12-24-9-8-23(19-36)16-28(24)35;1-43-30(32(36)40)19-39-29-17-24(33(41)42)12-14-28(29)38-31(39)16-20-5-9-23(10-6-20)27-4-2-3-25(37-27)13-11-22-8-7-21(18-35)15-26(22)34/h5-15,17,31H,4,16,18-19H2,1,3H3,(H,42,43);3-11,13,15-16,18,32H,12,14,17,20H2,1-2H3,(H2,37,42);2-10,12,14-15,17,30H,11,13,16,19H2,1H3,(H2,36,40)(H,41,42)/t;32-;30-/m.01/s1.
What are the key properties of (2S)-3-[6-acetyl-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxypropanamide;3-[(2R)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxy-3-oxopentyl)benzimidazole-5-carboxylic acid?
(2S)-3-[6-acetyl-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxypropanamide;3-[(2R)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxy-3-oxopentyl)benzimidazole-5-carboxylic acid has a molecular weight of 1763.88 g/mol, XLogP of 16.66, 34 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[6-acetyl-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazol-1-yl]-2-methoxypropanamide;3-[(2R)-3-amino-2-methoxy-3-oxopropyl]-2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid;2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxy-3-oxopentyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 160901874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).