5-(2-fluorophenoxy)-6-[(6-nitro-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole

C22H13FN6O4 — CID 23145462

IUPAC5-(2-fluorophenoxy)-6-[(6-nitro-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(Oc2cc3[nH]c(-c4cnccn4)nc3cc2Oc2ccccc2F)cn1
InChIInChI=1S/C22H13FN6O4/c23-14-3-1-2-4-18(14)33-20-10-16-15(27-22(28-16)17-12-24-7-8-25-17)9-19(20)32-13-5-6-21(26-11-13)29(30)31/h1-12H,(H,27,28)
InChIKeyNBNCKLNQLDRVCF-UHFFFAOYSA-N
MW444.38 g/mol
LogP5.05
Rot. Bonds6

About 5-(2-fluorophenoxy)-6-[(6-nitro-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole

5-(2-fluorophenoxy)-6-[(6-nitro-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole (PubChem CID 23145462) has the molecular formula C22H13FN6O4 and a molecular weight of 444.38 g/mol. Its IUPAC name is 5-(2-fluorophenoxy)-6-[(6-nitro-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole.

Molecular Properties

Compound Name5-(2-fluorophenoxy)-6-[(6-nitro-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole
PubChem CID23145462
Molecular FormulaC22H13FN6O4
Molecular Weight444.38 g/mol
Exact Mass444.10
IUPAC Name5-(2-fluorophenoxy)-6-[(6-nitro-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(Oc2cc3[nH]c(-c4cnccn4)nc3cc2Oc2ccccc2F)cn1
InChIInChI=1S/C22H13FN6O4/c23-14-3-1-2-4-18(14)33-20-10-16-15(27-22(28-16)17-12-24-7-8-25-17)9-19(20)32-13-5-6-21(26-11-13)29(30)31/h1-12H,(H,27,28)
InChIKeyNBNCKLNQLDRVCF-UHFFFAOYSA-N
XLogP5.05
TPSA128.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenoxy)-6-[(6-nitro-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole?
The IUPAC name of 5-(2-fluorophenoxy)-6-[(6-nitro-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole (CID 23145462) is 5-(2-fluorophenoxy)-6-[(6-nitro-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole.
What is the SMILES notation for 5-(2-fluorophenoxy)-6-[(6-nitro-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole?
The canonical SMILES for 5-(2-fluorophenoxy)-6-[(6-nitro-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole is O=[N+]([O-])c1ccc(Oc2cc3[nH]c(-c4cnccn4)nc3cc2Oc2ccccc2F)cn1.
What is the InChIKey of 5-(2-fluorophenoxy)-6-[(6-nitro-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole?
The InChIKey is NBNCKLNQLDRVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN6O4/c23-14-3-1-2-4-18(14)33-20-10-16-15(27-22(28-16)17-12-24-7-8-25-17)9-19(20)32-13-5-6-21(26-11-13)29(30)31/h1-12H,(H,27,28).
What are the key properties of 5-(2-fluorophenoxy)-6-[(6-nitro-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole?
5-(2-fluorophenoxy)-6-[(6-nitro-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole has a molecular weight of 444.38 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenoxy)-6-[(6-nitro-3-pyridinyl)oxy]-2-pyrazin-2-yl-1H-benzimidazole is sourced from PubChem (CID 23145462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).