2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-(3-fluoro-5-hydroxy-2-pyridinyl)acetate

C39H30F4N6O8 — CID 167647368

About 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-(3-fluoro-5-hydroxy-2-pyridinyl)acetate

2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-(3-fluoro-5-hydroxy-2-pyridinyl)acetate (PubChem CID 167647368) has the molecular formula C39H30F4N6O8 and a molecular weight of 786.69 g/mol. Its IUPAC name is 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-(3-fluoro-5-hydroxy-2-pyridinyl)acetate.

Molecular Properties

• Compound Name: 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-(3-fluoro-5-hydroxy-2-pyridinyl)acetate
• PubChem CID: 167647368
• Molecular Formula: C39H30F4N6O8
• Molecular Weight: 786.69 g/mol
• Exact Mass: 786.21
• IUPAC Name: 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-(3-fluoro-5-hydroxy-2-pyridinyl)acetate
• SMILES: COC(=O)Cc1ncc(O)cc1F.N#Cc1ccc(OCc2cc(Oc3cnc(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)c(F)c3)ccn2)c(F)c1
• InChI: InChI=1S/C31H22F3N5O5.C8H8FNO3/c32-23-11-22(44-20-3-5-36-19(10-20)16-43-28-2-1-17(13-35)7-24(28)33)14-37-26(23)12-29-38-30-25(34)8-18(31(40)41)9-27(30)39(29)15-21-4-6-42-21;1-13-8(12)3-7-6(9)2-5(11)4-10-7/h1-3,5,7-11,14,21H,4,6,12,15-16H2,(H,40,41);2,4,11H,3H2,1H3/t21-;/m0./s1
• InChIKey: QBNNMHLQPPFWHI-BOXHHOBZSA-N
• XLogP: 6.21
• TPSA: 191.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.69
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-(3-fluoro-5-hydroxy-2-pyridinyl)acetate?

The IUPAC name of 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-(3-fluoro-5-hydroxy-2-pyridinyl)acetate (CID 167647368) is 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-(3-fluoro-5-hydroxy-2-pyridinyl)acetate.

What is the SMILES notation for 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-(3-fluoro-5-hydroxy-2-pyridinyl)acetate?

The canonical SMILES for 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-(3-fluoro-5-hydroxy-2-pyridinyl)acetate is COC(=O)Cc1ncc(O)cc1F.N#Cc1ccc(OCc2cc(Oc3cnc(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)c(F)c3)ccn2)c(F)c1.

What is the InChIKey of 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-(3-fluoro-5-hydroxy-2-pyridinyl)acetate?

The InChIKey is QBNNMHLQPPFWHI-BOXHHOBZSA-N. The full InChI is InChI=1S/C31H22F3N5O5.C8H8FNO3/c32-23-11-22(44-20-3-5-36-19(10-20)16-43-28-2-1-17(13-35)7-24(28)33)14-37-26(23)12-29-38-30-25(34)8-18(31(40)41)9-27(30)39(29)15-21-4-6-42-21;1-13-8(12)3-7-6(9)2-5(11)4-10-7/h1-3,5,7-11,14,21H,4,6,12,15-16H2,(H,40,41);2,4,11H,3H2,1H3/t21-;/m0./s1.

What are the key properties of 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-(3-fluoro-5-hydroxy-2-pyridinyl)acetate?

2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-(3-fluoro-5-hydroxy-2-pyridinyl)acetate has a molecular weight of 786.69 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[2-[(4-cyano-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]-3-fluoro-2-pyridinyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;methyl 2-(3-fluoro-5-hydroxy-2-pyridinyl)acetate is sourced from PubChem (CID 167647368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).