2-[[4-[6-[(5-cyanofuran-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C30H22F2N4O5 — CID 166087771

About 2-[[4-[6-[(5-cyanofuran-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(5-cyanofuran-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166087771) has the molecular formula C30H22F2N4O5 and a molecular weight of 556.53 g/mol. Its IUPAC name is 2-[[4-[6-[(5-cyanofuran-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(5-cyanofuran-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166087771
• Molecular Formula: C30H22F2N4O5
• Molecular Weight: 556.53 g/mol
• Exact Mass: 556.16
• IUPAC Name: 2-[[4-[6-[(5-cyanofuran-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)n2)o1
• InChI: InChI=1S/C30H22F2N4O5/c31-23-13-22(25-2-1-3-29(35-25)40-16-21-6-5-19(14-33)41-21)24(32)10-18(23)12-28-34-26-7-4-17(30(37)38)11-27(26)36(28)15-20-8-9-39-20/h1-7,10-11,13,20H,8-9,12,15-16H2,(H,37,38)/t20-/m0/s1
• InChIKey: JBLNOCGDFJDGIC-FQEVSTJZSA-N
• XLogP: 5.50
• TPSA: 123.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.53
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(5-cyanofuran-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(5-cyanofuran-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166087771) is 2-[[4-[6-[(5-cyanofuran-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(5-cyanofuran-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(5-cyanofuran-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)n2)o1.

What is the InChIKey of 2-[[4-[6-[(5-cyanofuran-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is JBLNOCGDFJDGIC-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H22F2N4O5/c31-23-13-22(25-2-1-3-29(35-25)40-16-21-6-5-19(14-33)41-21)24(32)10-18(23)12-28-34-26-7-4-17(30(37)38)11-27(26)36(28)15-20-8-9-39-20/h1-7,10-11,13,20H,8-9,12,15-16H2,(H,37,38)/t20-/m0/s1.

What are the key properties of 2-[[4-[6-[(5-cyanofuran-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(5-cyanofuran-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 556.53 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(5-cyanofuran-2-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166087771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).