2-[[2,5-difluoro-4-[6-[(1-methyl-6-oxo-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C34H32F2N4O7 — CID 171628374

About 2-[[2,5-difluoro-4-[6-[(1-methyl-6-oxo-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[6-[(1-methyl-6-oxo-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 171628374) has the molecular formula C34H32F2N4O7 and a molecular weight of 646.65 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[(1-methyl-6-oxo-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-4-[6-[(1-methyl-6-oxo-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 171628374
• Molecular Formula: C34H32F2N4O7
• Molecular Weight: 646.65 g/mol
• Exact Mass: 646.22
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[(1-methyl-6-oxo-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COCCOc1cc(C(=O)O)cc2c1nc(Cc1cc(F)c(-c3cccc(OCc4ccc(=O)n(C)c4)n3)cc1F)n2C[C@@H]1CCO1
• InChI: InChI=1S/C34H32F2N4O7/c1-39-17-20(6-7-32(39)41)19-47-31-5-3-4-27(37-31)24-16-25(35)21(12-26(24)36)15-30-38-33-28(40(30)18-23-8-9-45-23)13-22(34(42)43)14-29(33)46-11-10-44-2/h3-7,12-14,16-17,23H,8-11,15,18-19H2,1-2H3,(H,42,43)/t23-/m0/s1
• InChIKey: NQXCBQIBMPVVKC-QHCPKHFHSA-N
• XLogP: 4.76
• TPSA: 126.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.65
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[6-[(1-methyl-6-oxo-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2,5-difluoro-4-[6-[(1-methyl-6-oxo-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 171628374) is 2-[[2,5-difluoro-4-[6-[(1-methyl-6-oxo-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2,5-difluoro-4-[6-[(1-methyl-6-oxo-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2,5-difluoro-4-[6-[(1-methyl-6-oxo-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is COCCOc1cc(C(=O)O)cc2c1nc(Cc1cc(F)c(-c3cccc(OCc4ccc(=O)n(C)c4)n3)cc1F)n2C[C@@H]1CCO1.

What is the InChIKey of 2-[[2,5-difluoro-4-[6-[(1-methyl-6-oxo-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is NQXCBQIBMPVVKC-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H32F2N4O7/c1-39-17-20(6-7-32(39)41)19-47-31-5-3-4-27(37-31)24-16-25(35)21(12-26(24)36)15-30-38-33-28(40(30)18-23-8-9-45-23)13-22(34(42)43)14-29(33)46-11-10-44-2/h3-7,12-14,16-17,23H,8-11,15,18-19H2,1-2H3,(H,42,43)/t23-/m0/s1.

What are the key properties of 2-[[2,5-difluoro-4-[6-[(1-methyl-6-oxo-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[2,5-difluoro-4-[6-[(1-methyl-6-oxo-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 646.65 g/mol, XLogP of 4.76, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-4-[6-[(1-methyl-6-oxo-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 171628374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).