methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[1-(fluoromethyl)cyclopropyl]benzimidazole-5-carboxylate

C33H25F3N4O3 — CID 161458872

IUPACmethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[1-(fluoromethyl)cyclopropyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C3(CF)CC3)c2c1
InChIInChI=1S/C33H25F3N4O3/c1-42-32(41)23-9-10-28-29(15-23)40(33(19-34)11-12-33)30(38-28)16-21-7-8-22(14-26(21)36)27-3-2-4-31(39-27)43-18-24-6-5-20(17-37)13-25(24)35/h2-10,13-15H,11-12,16,18-19H2,1H3
InChIKeyXJVOTXHUAMGFMF-UHFFFAOYSA-N
MW582.58 g/mol
LogP6.66
Rot. Bonds9

About methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[1-(fluoromethyl)cyclopropyl]benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[1-(fluoromethyl)cyclopropyl]benzimidazole-5-carboxylate (PubChem CID 161458872) has the molecular formula C33H25F3N4O3 and a molecular weight of 582.58 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[1-(fluoromethyl)cyclopropyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[1-(fluoromethyl)cyclopropyl]benzimidazole-5-carboxylate
PubChem CID161458872
Molecular FormulaC33H25F3N4O3
Molecular Weight582.58 g/mol
Exact Mass582.19
IUPAC Namemethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[1-(fluoromethyl)cyclopropyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C3(CF)CC3)c2c1
InChIInChI=1S/C33H25F3N4O3/c1-42-32(41)23-9-10-28-29(15-23)40(33(19-34)11-12-33)30(38-28)16-21-7-8-22(14-26(21)36)27-3-2-4-31(39-27)43-18-24-6-5-20(17-37)13-25(24)35/h2-10,13-15H,11-12,16,18-19H2,1H3
InChIKeyXJVOTXHUAMGFMF-UHFFFAOYSA-N
XLogP6.66
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.58
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
1-methylazetidine;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-methylbenzimidazole-5-carboxylate
CID 156731273
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2-phenylethynyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 161220378
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
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-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 162244804
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
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]-2,5-difluorophenyl]methyl]-3-[(3R,4S)-4-(fluoromethyl)oxolan-3-yl]benzimidazole-5-carboxylate
CID 166089718
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-[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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[1-(fluoromethyl)cyclopropyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[1-(fluoromethyl)cyclopropyl]benzimidazole-5-carboxylate (CID 161458872) is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[1-(fluoromethyl)cyclopropyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[1-(fluoromethyl)cyclopropyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[1-(fluoromethyl)cyclopropyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C3(CF)CC3)c2c1.
What is the InChIKey of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[1-(fluoromethyl)cyclopropyl]benzimidazole-5-carboxylate?
The InChIKey is XJVOTXHUAMGFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N4O3/c1-42-32(41)23-9-10-28-29(15-23)40(33(19-34)11-12-33)30(38-28)16-21-7-8-22(14-26(21)36)27-3-2-4-31(39-27)43-18-24-6-5-20(17-37)13-25(24)35/h2-10,13-15H,11-12,16,18-19H2,1H3.
What are the key properties of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[1-(fluoromethyl)cyclopropyl]benzimidazole-5-carboxylate?
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[1-(fluoromethyl)cyclopropyl]benzimidazole-5-carboxylate has a molecular weight of 582.58 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[1-(fluoromethyl)cyclopropyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 161458872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).