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

C32H29F2N3O5 — CID 156731044

IUPAC2-[[2,6-difluoro-4-[2-[(2-methoxy-4-methylphenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2c(F)cc(-c3cccnc3OCc3ccc(C)cc3OC)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C32H29F2N3O5/c1-19-6-7-21(29(13-19)41-3)18-42-31-23(5-4-10-35-31)22-14-25(33)24(26(34)15-22)17-30-36-27-9-8-20(32(38)39)16-28(27)37(30)11-12-40-2/h4-10,13-16H,11-12,17-18H2,1-3H3,(H,38,39)
InChIKeyMUZXFBBJJJJGII-UHFFFAOYSA-N
MW573.60 g/mol
LogP6.21
Rot. Bonds11

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

2-[[2,6-difluoro-4-[2-[(2-methoxy-4-methylphenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 156731044) has the molecular formula C32H29F2N3O5 and a molecular weight of 573.60 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-[2-[(2-methoxy-4-methylphenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2,6-difluoro-4-[2-[(2-methoxy-4-methylphenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID156731044
Molecular FormulaC32H29F2N3O5
Molecular Weight573.60 g/mol
Exact Mass573.21
IUPAC Name2-[[2,6-difluoro-4-[2-[(2-methoxy-4-methylphenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2c(F)cc(-c3cccnc3OCc3ccc(C)cc3OC)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C32H29F2N3O5/c1-19-6-7-21(29(13-19)41-3)18-42-31-23(5-4-10-35-31)22-14-25(33)24(26(34)15-22)17-30-36-27-9-8-20(32(38)39)16-28(27)37(30)11-12-40-2/h4-10,13-16H,11-12,17-18H2,1-3H3,(H,38,39)
InChIKeyMUZXFBBJJJJGII-UHFFFAOYSA-N
XLogP6.21
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.60
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-methoxyethyl)-2-[[2,3,6-trifluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 156731181
2-[[2,3-difluoro-4-[5-fluoro-4-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 156731488
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-(2-chloro-4b,9b-dihydro-[1]benzofuro[3,2-b][1]benzofuran-6-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 156813730
2-[[4-[6-[(2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 166089575
2-[[4-[3a-(4-chlorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzoxazol-5-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 156813712
2-[[2-[3-acetamido-4-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 177254537
2-[[4-[2-(2-carboxyethyl)-2-(4-chlorophenyl)-3H-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 156813772
4-[[2-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3-fluorophenyl]phenoxy]methyl]-3-fluorobenzonitrile
CID 170067242
2-[[2,6-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid
CID 170070444
2-[[4-[6-[[4-[(Z)-1-amino-3-(pyridin-3-ylmethylimino)prop-1-en-2-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 166087973
2-[[4-(2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 156813749

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-[2-[(2-methoxy-4-methylphenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[2,6-difluoro-4-[2-[(2-methoxy-4-methylphenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 156731044) is 2-[[2,6-difluoro-4-[2-[(2-methoxy-4-methylphenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2,6-difluoro-4-[2-[(2-methoxy-4-methylphenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[2,6-difluoro-4-[2-[(2-methoxy-4-methylphenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2c(F)cc(-c3cccnc3OCc3ccc(C)cc3OC)cc2F)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[2,6-difluoro-4-[2-[(2-methoxy-4-methylphenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is MUZXFBBJJJJGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N3O5/c1-19-6-7-21(29(13-19)41-3)18-42-31-23(5-4-10-35-31)22-14-25(33)24(26(34)15-22)17-30-36-27-9-8-20(32(38)39)16-28(27)37(30)11-12-40-2/h4-10,13-16H,11-12,17-18H2,1-3H3,(H,38,39).
What are the key properties of 2-[[2,6-difluoro-4-[2-[(2-methoxy-4-methylphenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[[2,6-difluoro-4-[2-[(2-methoxy-4-methylphenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 573.60 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-difluoro-4-[2-[(2-methoxy-4-methylphenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156731044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).