2-[[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]acetate

C52H46F2N6O9 — CID 167579872

About 2-[[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]acetate

2-[[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]acetate (PubChem CID 167579872) has the molecular formula C52H46F2N6O9 and a molecular weight of 936.97 g/mol. Its IUPAC name is 2-[[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]acetate.

Molecular Properties

• Compound Name: 2-[[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]acetate
• PubChem CID: 167579872
• Molecular Formula: C52H46F2N6O9
• Molecular Weight: 936.97 g/mol
• Exact Mass: 936.33
• IUPAC Name: 2-[[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]acetate
• SMILES: COC(=O)Cc1ccc(Oc2ccnc(COc3ccc(C)cc3F)c2)nc1.Cc1ccc(OCc2cc(Oc3ccc(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cn3)ccn2)c(F)c1
• InChI: InChI=1S/C31H27FN4O5.C21H19FN2O4/c1-19-2-6-28(25(32)12-19)40-18-22-15-23(8-10-33-22)41-30-7-3-20(16-34-30)13-29-35-26-5-4-21(31(37)38)14-27(26)36(29)17-24-9-11-39-24;1-14-3-5-19(18(22)9-14)27-13-16-11-17(7-8-23-16)28-20-6-4-15(12-24-20)10-21(25)26-2/h2-8,10,12,14-16,24H,9,11,13,17-18H2,1H3,(H,37,38);3-9,11-12H,10,13H2,1-2H3/t24-;/m0./s1
• InChIKey: HAPJTPJOABWXGS-JIDHJSLPSA-N
• XLogP: 9.73
• TPSA: 179.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.97
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]acetate?

The IUPAC name of 2-[[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]acetate (CID 167579872) is 2-[[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]acetate.

What is the SMILES notation for 2-[[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]acetate?

The canonical SMILES for 2-[[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]acetate is COC(=O)Cc1ccc(Oc2ccnc(COc3ccc(C)cc3F)c2)nc1.Cc1ccc(OCc2cc(Oc3ccc(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cn3)ccn2)c(F)c1.

What is the InChIKey of 2-[[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]acetate?

The InChIKey is HAPJTPJOABWXGS-JIDHJSLPSA-N. The full InChI is InChI=1S/C31H27FN4O5.C21H19FN2O4/c1-19-2-6-28(25(32)12-19)40-18-22-15-23(8-10-33-22)41-30-7-3-20(16-34-30)13-29-35-26-5-4-21(31(37)38)14-27(26)36(29)17-24-9-11-39-24;1-14-3-5-19(18(22)9-14)27-13-16-11-17(7-8-23-16)28-20-6-4-15(12-24-20)10-21(25)26-2/h2-8,10,12,14-16,24H,9,11,13,17-18H2,1H3,(H,37,38);3-9,11-12H,10,13H2,1-2H3/t24-;/m0./s1.

What are the key properties of 2-[[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]acetate?

2-[[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]acetate has a molecular weight of 936.97 g/mol, XLogP of 9.73, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-[6-[[2-[(2-fluoro-4-methylphenoxy)methyl]-4-pyridinyl]oxy]-3-pyridinyl]acetate is sourced from PubChem (CID 167579872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).