2-[[4-[6-[(4-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C30H29ClN6O5 — CID 164579391

About 2-[[4-[6-[(4-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 164579391) has the molecular formula C30H29ClN6O5 and a molecular weight of 589.05 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164579391
• Molecular Formula: C30H29ClN6O5
• Molecular Weight: 589.05 g/mol
• Exact Mass: 588.19
• IUPAC Name: 2-[[4-[6-[(4-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(Cl)c6c5OCC6)n4)C=N3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C30H29ClN6O5/c31-23-6-4-20(29-22(23)9-13-41-29)17-42-28-3-1-2-26(34-28)35-10-11-36(32-18-35)16-27-33-24-7-5-19(30(38)39)14-25(24)37(27)15-21-8-12-40-21/h1-7,14,18,21H,8-13,15-17H2,(H,38,39)/t21-/m0/s1
• InChIKey: DBYOBWUYAVHLKZ-NRFANRHFSA-N
• XLogP: 4.35
• TPSA: 114.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.05
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 164579391) is 2-[[4-[6-[(4-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(Cl)c6c5OCC6)n4)C=N3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is DBYOBWUYAVHLKZ-NRFANRHFSA-N. The full InChI is InChI=1S/C30H29ClN6O5/c31-23-6-4-20(29-22(23)9-13-41-29)17-42-28-3-1-2-26(34-28)35-10-11-36(32-18-35)16-27-33-24-7-5-19(30(38)39)14-25(24)37(27)15-21-8-12-40-21/h1-7,14,18,21H,8-13,15-17H2,(H,38,39)/t21-/m0/s1.

What are the key properties of 2-[[4-[6-[(4-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 589.05 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164579391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).