2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-methylbenzimidazole-5-carboxylic acid

C29H22F3N3O3 — CID 156731145

IUPAC2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-methylbenzimidazole-5-carboxylic acid
SMILESCc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C)cc3F)n2)c(F)c1
InChIInChI=1S/C29H22F3N3O3/c1-16-6-7-18(21(30)10-16)15-38-28-5-3-4-24(34-28)20-14-22(31)19(11-23(20)32)13-27-33-25-9-8-17(29(36)37)12-26(25)35(27)2/h3-12,14H,13,15H2,1-2H3,(H,36,37)
InChIKeyQLPQBHDOEGXPFX-UHFFFAOYSA-N
MW517.51 g/mol
LogP6.23
Rot. Bonds7

About 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-methylbenzimidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-methylbenzimidazole-5-carboxylic acid (PubChem CID 156731145) has the molecular formula C29H22F3N3O3 and a molecular weight of 517.51 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-methylbenzimidazole-5-carboxylic acid
PubChem CID156731145
Molecular FormulaC29H22F3N3O3
Molecular Weight517.51 g/mol
Exact Mass517.16
IUPAC Name2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-methylbenzimidazole-5-carboxylic acid
SMILESCc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C)cc3F)n2)c(F)c1
InChIInChI=1S/C29H22F3N3O3/c1-16-6-7-18(21(30)10-16)15-38-28-5-3-4-24(34-28)20-14-22(31)19(11-23(20)32)13-27-33-25-9-8-17(29(36)37)12-26(25)35(27)2/h3-12,14H,13,15H2,1-2H3,(H,36,37)
InChIKeyQLPQBHDOEGXPFX-UHFFFAOYSA-N
XLogP6.23
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclobutyl-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 156731404
2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-oxaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxylic acid
CID 156731046
3-[(3R,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 170083589
2-[[4-[6-[(2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 166089575
2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methyl-3-pyridinyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 170322882
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid;ethane
CID 156731515
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155190764
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-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(4S)-2-oxabicyclo[3.1.1]heptan-4-yl]benzimidazole-5-carboxylic acid
CID 166089270
2-[[4-[6-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 166089250
2-[[2,5-difluoro-4-[6-[(1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175524284
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1S,2R)-2-methoxycyclobutyl]benzimidazole-5-carboxylic acid
CID 170323185

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-methylbenzimidazole-5-carboxylic acid (CID 156731145) is 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-methylbenzimidazole-5-carboxylic acid is Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C)cc3F)n2)c(F)c1.
What is the InChIKey of 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
The InChIKey is QLPQBHDOEGXPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N3O3/c1-16-6-7-18(21(30)10-16)15-38-28-5-3-4-24(34-28)20-14-22(31)19(11-23(20)32)13-27-33-25-9-8-17(29(36)37)12-26(25)35(27)2/h3-12,14H,13,15H2,1-2H3,(H,36,37).
What are the key properties of 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 517.51 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 156731145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).