6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-4-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-2-yl-1H-benzimidazole

C25H20FN5O3S — CID 57433625

IUPAC6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-4-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-2-yl-1H-benzimidazole
SMILESCCS(=O)(=O)c1ccc(Oc2cc(Cc3cccnc3F)c3nc(-c4ccccn4)[nH]c3c2)cn1
InChIInChI=1S/C25H20FN5O3S/c1-2-35(32,33)22-9-8-18(15-29-22)34-19-13-17(12-16-6-5-11-28-24(16)26)23-21(14-19)30-25(31-23)20-7-3-4-10-27-20/h3-11,13-15H,2,12H2,1H3,(H,30,31)
InChIKeyOXIYVEONQWWFBC-UHFFFAOYSA-N
MW489.53 g/mol
LogP4.73
Rot. Bonds7

About 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-4-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-2-yl-1H-benzimidazole

6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-4-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-2-yl-1H-benzimidazole (PubChem CID 57433625) has the molecular formula C25H20FN5O3S and a molecular weight of 489.53 g/mol. Its IUPAC name is 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-4-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-2-yl-1H-benzimidazole.

Molecular Properties

Compound Name6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-4-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-2-yl-1H-benzimidazole
PubChem CID57433625
Molecular FormulaC25H20FN5O3S
Molecular Weight489.53 g/mol
Exact Mass489.13
IUPAC Name6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-4-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-2-yl-1H-benzimidazole
SMILESCCS(=O)(=O)c1ccc(Oc2cc(Cc3cccnc3F)c3nc(-c4ccccn4)[nH]c3c2)cn1
InChIInChI=1S/C25H20FN5O3S/c1-2-35(32,33)22-9-8-18(15-29-22)34-19-13-17(12-16-6-5-11-28-24(16)26)23-21(14-19)30-25(31-23)20-7-3-4-10-27-20/h3-11,13-15H,2,12H2,1H3,(H,30,31)
InChIKeyOXIYVEONQWWFBC-UHFFFAOYSA-N
XLogP4.73
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-4-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-2-yl-1H-benzimidazole?
The IUPAC name of 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-4-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-2-yl-1H-benzimidazole (CID 57433625) is 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-4-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-2-yl-1H-benzimidazole.
What is the SMILES notation for 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-4-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-2-yl-1H-benzimidazole?
The canonical SMILES for 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-4-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-2-yl-1H-benzimidazole is CCS(=O)(=O)c1ccc(Oc2cc(Cc3cccnc3F)c3nc(-c4ccccn4)[nH]c3c2)cn1.
What is the InChIKey of 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-4-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-2-yl-1H-benzimidazole?
The InChIKey is OXIYVEONQWWFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O3S/c1-2-35(32,33)22-9-8-18(15-29-22)34-19-13-17(12-16-6-5-11-28-24(16)26)23-21(14-19)30-25(31-23)20-7-3-4-10-27-20/h3-11,13-15H,2,12H2,1H3,(H,30,31).
What are the key properties of 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-4-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-2-yl-1H-benzimidazole?
6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-4-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-2-yl-1H-benzimidazole has a molecular weight of 489.53 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-ethylsulfonyl-3-pyridinyl)oxy]-4-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-2-yl-1H-benzimidazole is sourced from PubChem (CID 57433625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).