3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(pyrazin-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid

C28H28N6O4 — CID 152664367

About 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(pyrazin-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid

3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(pyrazin-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 152664367) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(pyrazin-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(pyrazin-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 152664367
• Molecular Formula: C28H28N6O4
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.22
• IUPAC Name: 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(pyrazin-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CC=C(c4cccc(OCc5cnccn5)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C28H28N6O4/c35-28(36)20-4-5-24-25(14-20)34(16-22-8-13-37-22)26(31-24)17-33-11-6-19(7-12-33)23-2-1-3-27(32-23)38-18-21-15-29-9-10-30-21/h1-6,9-10,14-15,22H,7-8,11-13,16-18H2,(H,35,36)/t22-/m0/s1
• InChIKey: ZKEVLRBSLYXOJE-QFIPXVFZSA-N
• XLogP: 3.58
• TPSA: 115.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(pyrazin-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(pyrazin-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 152664367) is 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(pyrazin-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(pyrazin-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(pyrazin-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CC=C(c4cccc(OCc5cnccn5)n4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(pyrazin-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is ZKEVLRBSLYXOJE-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H28N6O4/c35-28(36)20-4-5-24-25(14-20)34(16-22-8-13-37-22)26(31-24)17-33-11-6-19(7-12-33)23-2-1-3-27(32-23)38-18-21-15-29-9-10-30-21/h1-6,9-10,14-15,22H,7-8,11-13,16-18H2,(H,35,36)/t22-/m0/s1.

What are the key properties of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(pyrazin-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?

3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(pyrazin-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 512.57 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(pyrazin-2-ylmethoxy)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 152664367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).