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

C18H11F4N7O3 — CID 87399742

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

[[N-(3-cyano-4-fluorophenyl)-C-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 87399742) has the molecular formula C18H11F4N7O3 and a molecular weight of 449.32 g/mol. Its IUPAC name is [[N-(3-cyano-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-cyano-4-fluorophenyl)-C-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 87399742
• Molecular Formula: C18H11F4N7O3
• Molecular Weight: 449.32 g/mol
• Exact Mass: 449.09
• IUPAC Name: [[N-(3-cyano-4-fluorophenyl)-C-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
• SMILES: N#Cc1cc(/N=C(\NOC(=O)C(F)(F)F)c2nonc2NCc2ccncc2)ccc1F
• InChI: InChI=1S/C18H11F4N7O3/c19-13-2-1-12(7-11(13)8-23)26-16(28-31-17(30)18(20,21)22)14-15(29-32-27-14)25-9-10-3-5-24-6-4-10/h1-7H,9H2,(H,25,29)(H,26,28)
• InChIKey: JDIWRLFSYXBNBJ-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 138.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.32
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-cyano-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-cyano-4-fluorophenyl)-C-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate (CID 87399742) is [[N-(3-cyano-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-cyano-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-cyano-4-fluorophenyl)-C-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate is N#Cc1cc(/N=C(\NOC(=O)C(F)(F)F)c2nonc2NCc2ccncc2)ccc1F.

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

The InChIKey is JDIWRLFSYXBNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4N7O3/c19-13-2-1-12(7-11(13)8-23)26-16(28-31-17(30)18(20,21)22)14-15(29-32-27-14)25-9-10-3-5-24-6-4-10/h1-7H,9H2,(H,25,29)(H,26,28).

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

[[N-(3-cyano-4-fluorophenyl)-C-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 449.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[N-(3-cyano-4-fluorophenyl)-C-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87399742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).