2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid

C34H25F5N4O4 — CID 174242287

IUPAC2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
SMILESCC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4cc(F)c(C#N)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/C34H25F5N4O4/c1-34(2)16-46-15-29(34)43-28-10-18(33(44)45)7-26(39)32(28)42-30(43)11-17-6-25(38)21(12-24(17)37)27-4-3-5-31(41-27)47-14-20-9-22(35)19(13-40)8-23(20)36/h3-10,12,29H,11,14-16H2,1-2H3,(H,44,45)
InChIKeyPWXXBYALGBCOHI-UHFFFAOYSA-N
MW648.59 g/mol
LogP7.13
Rot. Bonds8

About 2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid (PubChem CID 174242287) has the molecular formula C34H25F5N4O4 and a molecular weight of 648.59 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
PubChem CID174242287
Molecular FormulaC34H25F5N4O4
Molecular Weight648.59 g/mol
Exact Mass648.18
IUPAC Name2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
SMILESCC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4cc(F)c(C#N)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/C34H25F5N4O4/c1-34(2)16-46-15-29(34)43-28-10-18(33(44)45)7-26(39)32(28)42-30(43)11-17-6-25(38)21(12-24(17)37)27-4-3-5-31(41-27)47-14-20-9-22(35)19(13-40)8-23(20)36/h3-10,12,29H,11,14-16H2,1-2H3,(H,44,45)
InChIKeyPWXXBYALGBCOHI-UHFFFAOYSA-N
XLogP7.13
TPSA110.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.59
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
CID 174242400
2-[[2,5-difluoro-4-[6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
CID 175524690
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-(3-hydroxy-3-methylbut-1-ynyl)benzimidazole-5-carboxylic acid
CID 170650580
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-(3-hydroxy-3-methylbut-1-ynyl)benzimidazole-5-carboxylic acid
CID 166089853
2-[[4-[6-[[5-(difluoromethyl)-1,3-thiazol-2-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
CID 170345119
[2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate
CID 170323126
2-[[4-[6-[(4-chloro-6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
CID 166089277
2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166089154
2-[[2,5-difluoro-4-[6-[(2,3,4-trifluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
CID 174242238
7-chloro-2-[[4-[6-[[4-chloro-6-(triazol-1-yl)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
CID 174242132
2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
CID 170322952
2-[[2-chloro-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-fluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
CID 170322984

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid (CID 174242287) is 2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid is CC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4cc(F)c(C#N)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?
The InChIKey is PWXXBYALGBCOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F5N4O4/c1-34(2)16-46-15-29(34)43-28-10-18(33(44)45)7-26(39)32(28)42-30(43)11-17-6-25(38)21(12-24(17)37)27-4-3-5-31(41-27)47-14-20-9-22(35)19(13-40)8-23(20)36/h3-10,12,29H,11,14-16H2,1-2H3,(H,44,45).
What are the key properties of 2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid has a molecular weight of 648.59 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 174242287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).