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

C34H25F5N4O4 — CID 166089154

IUPAC2-[[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
SMILESCC1(C)COC[C@H]1n1c(Cc2cc(F)c(-c3ccc(F)c(OCc4cc(F)c(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C34H25F5N4O4/c1-34(2)16-46-15-30(34)43-29-10-17(33(44)45)3-5-28(29)41-31(43)11-18-7-26(39)21(12-25(18)38)27-6-4-22(35)32(42-27)47-14-20-9-23(36)19(13-40)8-24(20)37/h3-10,12,30H,11,14-16H2,1-2H3,(H,44,45)/t30-/m1/s1
InChIKeyXSPDOPUYKRGGEB-SSEXGKCCSA-N
MW648.59 g/mol
LogP7.13
Rot. Bonds8

About 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

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 (PubChem CID 166089154) 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]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[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
PubChem CID166089154
Molecular FormulaC34H25F5N4O4
Molecular Weight648.59 g/mol
Exact Mass648.18
IUPAC Name2-[[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
SMILESCC1(C)COC[C@H]1n1c(Cc2cc(F)c(-c3ccc(F)c(OCc4cc(F)c(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C34H25F5N4O4/c1-34(2)16-46-15-30(34)43-29-10-17(33(44)45)3-5-28(29)41-31(43)11-18-7-26(39)21(12-25(18)38)27-6-4-22(35)32(42-27)47-14-20-9-23(36)19(13-40)8-24(20)37/h3-10,12,30H,11,14-16H2,1-2H3,(H,44,45)/t30-/m1/s1
InChIKeyXSPDOPUYKRGGEB-SSEXGKCCSA-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]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166089536
2-[[2,5-difluoro-4-[5-fluoro-6-[(5-methoxy-1,3,4-thiadiazol-2-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166088054
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-5-fluoro-2-oxo-1-pyridinyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166089534
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
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
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
3-(4,4-dimethyloxolan-3-yl)-2-[[2,3,6-trifluoro-4-[5-fluoro-6-[(4-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 174242316
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-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
CID 174242352
2-[[4-[6-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166089390
2-[[4-[6-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
CID 166089111
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid
CID 166089225

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)COC[C@H]1n1c(Cc2cc(F)c(-c3ccc(F)c(OCc4cc(F)c(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 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?
The InChIKey is XSPDOPUYKRGGEB-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H25F5N4O4/c1-34(2)16-46-15-30(34)43-29-10-17(33(44)45)3-5-28(29)41-31(43)11-18-7-26(39)21(12-25(18)38)27-6-4-22(35)32(42-27)47-14-20-9-23(36)19(13-40)8-24(20)37/h3-10,12,30H,11,14-16H2,1-2H3,(H,44,45)/t30-/m1/s1.
What are the key properties of 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?
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 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]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).