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

C17H8BrClF4N6O4 — CID 87400063

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

[[N-(3-bromo-4-fluorophenyl)-C-[4-[(2-chloropyridine-3-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 87400063) has the molecular formula C17H8BrClF4N6O4 and a molecular weight of 551.64 g/mol. Its IUPAC name is [[N-(3-bromo-4-fluorophenyl)-C-[4-[(2-chloropyridine-3-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[N-(3-bromo-4-fluorophenyl)-C-[4-[(2-chloropyridine-3-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 87400063
• Molecular Formula: C17H8BrClF4N6O4
• Molecular Weight: 551.64 g/mol
• Exact Mass: 549.94
• IUPAC Name: [[N-(3-bromo-4-fluorophenyl)-C-[4-[(2-chloropyridine-3-carbonyl)amino]-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)c1cccnc1Cl
• InChI: InChI=1S/C17H8BrClF4N6O4/c18-9-6-7(3-4-10(9)20)25-13(28-32-16(31)17(21,22)23)11-14(29-33-27-11)26-15(30)8-2-1-5-24-12(8)19/h1-6H,(H,25,28)(H,26,29,30)
• InChIKey: SMZIMKDLWWBNRM-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 131.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(2-chloropyridine-3-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[N-(3-bromo-4-fluorophenyl)-C-[4-[(2-chloropyridine-3-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate (CID 87400063) is [[N-(3-bromo-4-fluorophenyl)-C-[4-[(2-chloropyridine-3-carbonyl)amino]-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-[(2-chloropyridine-3-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[N-(3-bromo-4-fluorophenyl)-C-[4-[(2-chloropyridine-3-carbonyl)amino]-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)c1cccnc1Cl.

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

The InChIKey is SMZIMKDLWWBNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BrClF4N6O4/c18-9-6-7(3-4-10(9)20)25-13(28-32-16(31)17(21,22)23)11-14(29-33-27-11)26-15(30)8-2-1-5-24-12(8)19/h1-6H,(H,25,28)(H,26,29,30).

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

[[N-(3-bromo-4-fluorophenyl)-C-[4-[(2-chloropyridine-3-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 551.64 g/mol, XLogP of 3.96, 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-[(2-chloropyridine-3-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87400063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).