4-[(2,6-difluorophenyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole

C₂₅H₁₉F₂N₅O₃S — CID 11691936

About 4-[(2,6-difluorophenyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole

4-[(2,6-difluorophenyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole (PubChem CID 11691936) has the molecular formula C₂₅H₁₉F₂N₅O₃S and a molecular weight of 507.52 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole.

Molecular Properties

• Compound Name: 4-[(2,6-difluorophenyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole
• PubChem CID: 11691936
• Molecular Formula: C₂₅H₁₉F₂N₅O₃S
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.12
• IUPAC Name: 4-[(2,6-difluorophenyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole
• SMILES: CCS(=O)(=O)c1ccc(Oc2cc(Cc3c(F)cccc3F)c3nc(-c4cnccn4)[nH]c3c2)cn1
• InChI: InChI=1S/C25H19F2N5O3S/c1-2-36(33,34)23-7-6-16(13-30-23)35-17-10-15(11-18-19(26)4-3-5-20(18)27)24-21(12-17)31-25(32-24)22-14-28-8-9-29-22/h3-10,12-14H,2,11H2,1H3,(H,31,32)
• InChIKey: YZDLWRYYMGHQHB-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole?

The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole (CID 11691936) is 4-[(2,6-difluorophenyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole.

What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole?

The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole is CCS(=O)(=O)c1ccc(Oc2cc(Cc3c(F)cccc3F)c3nc(-c4cnccn4)[nH]c3c2)cn1.

What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole?

The InChIKey is YZDLWRYYMGHQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N5O3S/c1-2-36(33,34)23-7-6-16(13-30-23)35-17-10-15(11-18-19(26)4-3-5-20(18)27)24-21(12-17)31-25(32-24)22-14-28-8-9-29-22/h3-10,12-14H,2,11H2,1H3,(H,31,32).

What are the key properties of 4-[(2,6-difluorophenyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole?

4-[(2,6-difluorophenyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole has a molecular weight of 507.52 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-difluorophenyl)methyl]-6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole is sourced from PubChem (CID 11691936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11691936 — identifiers, structure, computed properties (public domain)

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