[[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridine-4-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate

C17H9BrF4N6O4 — CID 87399976

About [[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridine-4-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate

[[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridine-4-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 87399976) has the molecular formula C17H9BrF4N6O4 and a molecular weight of 517.19 g/mol. Its IUPAC name is [[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridine-4-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridine-4-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 87399976
• Molecular Formula: C17H9BrF4N6O4
• Molecular Weight: 517.19 g/mol
• Exact Mass: 515.98
• IUPAC Name: [[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridine-4-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
• SMILES: O=C(Nc1nonc1/C(=N/c1ccc(F)c(Br)c1)NOC(=O)C(F)(F)F)c1ccncc1
• InChI: InChI=1S/C17H9BrF4N6O4/c18-10-7-9(1-2-11(10)19)24-13(27-31-16(30)17(20,21)22)12-14(28-32-26-12)25-15(29)8-3-5-23-6-4-8/h1-7H,(H,24,27)(H,25,28,29)
• InChIKey: NXLSYJDKEIJJAB-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 131.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.19
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridine-4-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridine-4-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate (CID 87399976) is [[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridine-4-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridine-4-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridine-4-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate is O=C(Nc1nonc1/C(=N/c1ccc(F)c(Br)c1)NOC(=O)C(F)(F)F)c1ccncc1.

What is the InChIKey of [[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridine-4-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?

The InChIKey is NXLSYJDKEIJJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF4N6O4/c18-10-7-9(1-2-11(10)19)24-13(27-31-16(30)17(20,21)22)12-14(28-32-26-12)25-15(29)8-3-5-23-6-4-8/h1-7H,(H,24,27)(H,25,28,29).

What are the key properties of [[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridine-4-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?

[[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridine-4-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 517.19 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridine-4-carbonylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87399976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).