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

C17H11BrF4N6O3 — CID 87399889

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

[[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 87399889) has the molecular formula C17H11BrF4N6O3 and a molecular weight of 503.21 g/mol. Its IUPAC name is [[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 87399889
• Molecular Formula: C17H11BrF4N6O3
• Molecular Weight: 503.21 g/mol
• Exact Mass: 502.00
• IUPAC Name: [[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
• SMILES: O=C(ON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCc1ccncc1)C(F)(F)F
• InChI: InChI=1S/C17H11BrF4N6O3/c18-11-7-10(1-2-12(11)19)25-15(27-30-16(29)17(20,21)22)13-14(28-31-26-13)24-8-9-3-5-23-6-4-9/h1-7H,8H2,(H,24,28)(H,25,27)
• InChIKey: HBGZCQORAOBUNU-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 114.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.21
LogP ≤ 5	3.67
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-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate (CID 87399889) is [[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridin-4-ylmethylamino)-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-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate is O=C(ON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCc1ccncc1)C(F)(F)F.

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

The InChIKey is HBGZCQORAOBUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF4N6O3/c18-11-7-10(1-2-12(11)19)25-15(27-30-16(29)17(20,21)22)13-14(28-31-26-13)24-8-9-3-5-23-6-4-9/h1-7H,8H2,(H,24,28)(H,25,27).

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

[[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 503.21 g/mol, XLogP of 3.67, 5 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-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87399889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).