JUYNQMFKJUALGI-UHFFFAOYSA-N

C₂₃H₁₄FN₅O₂ — CID 59457800

About JUYNQMFKJUALGI-UHFFFAOYSA-N

JUYNQMFKJUALGI-UHFFFAOYSA-N (PubChem CID 59457800) has the molecular formula C₂₃H₁₄FN₅O₂ and a molecular weight of 411.40 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-(1-hydroxy-2-pyridin-4-ylbenzimidazol-5-yl)imidazo[2,1-b][1,3]oxazole.

Molecular Properties

• Compound Name: JUYNQMFKJUALGI-UHFFFAOYSA-N
• PubChem CID: 59457800
• Molecular Formula: C₂₃H₁₄FN₅O₂
• Molecular Weight: 411.40 g/mol
• Exact Mass: 411.11
• IUPAC Name: 6-(4-fluorophenyl)-5-(1-hydroxy-2-pyridin-4-ylbenzimidazol-5-yl)imidazo[2,1-b][1,3]oxazole
• SMILES: On1c(-c2ccncc2)nc2cc(-c3c(-c4ccc(F)cc4)nc4occn34)ccc21
• InChI: InChI=1S/C23H14FN5O2/c24-17-4-1-14(2-5-17)20-21(28-11-12-31-23(28)27-20)16-3-6-19-18(13-16)26-22(29(19)30)15-7-9-25-10-8-15/h1-13,30H
• InChIKey: DFTPCPNGAXUKGX-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 81.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.40
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of JUYNQMFKJUALGI-UHFFFAOYSA-N?

The IUPAC name of JUYNQMFKJUALGI-UHFFFAOYSA-N (CID 59457800) is 6-(4-fluorophenyl)-5-(1-hydroxy-2-pyridin-4-ylbenzimidazol-5-yl)imidazo[2,1-b][1,3]oxazole.

What is the SMILES notation for JUYNQMFKJUALGI-UHFFFAOYSA-N?

The canonical SMILES for JUYNQMFKJUALGI-UHFFFAOYSA-N is On1c(-c2ccncc2)nc2cc(-c3c(-c4ccc(F)cc4)nc4occn34)ccc21.

What is the InChIKey of JUYNQMFKJUALGI-UHFFFAOYSA-N?

The InChIKey is DFTPCPNGAXUKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14FN5O2/c24-17-4-1-14(2-5-17)20-21(28-11-12-31-23(28)27-20)16-3-6-19-18(13-16)26-22(29(19)30)15-7-9-25-10-8-15/h1-13,30H.

What are the key properties of JUYNQMFKJUALGI-UHFFFAOYSA-N?

JUYNQMFKJUALGI-UHFFFAOYSA-N has a molecular weight of 411.40 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for JUYNQMFKJUALGI-UHFFFAOYSA-N is sourced from PubChem (CID 59457800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59457800 — identifiers, structure, computed properties (public domain)

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