[5-[[[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-2-carbamimidoylphenyl] 2,2,2-trifluoroacetate

C26H23F4N7O5 — CID 140522219

About [5-[[[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-2-carbamimidoylphenyl] 2,2,2-trifluoroacetate

[5-[[[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-2-carbamimidoylphenyl] 2,2,2-trifluoroacetate (PubChem CID 140522219) has the molecular formula C26H23F4N7O5 and a molecular weight of 589.51 g/mol. Its IUPAC name is [5-[[[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-2-carbamimidoylphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [5-[[[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-2-carbamimidoylphenyl] 2,2,2-trifluoroacetate
• PubChem CID: 140522219
• Molecular Formula: C26H23F4N7O5
• Molecular Weight: 589.51 g/mol
• Exact Mass: 589.17
• IUPAC Name: [5-[[[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-2-carbamimidoylphenyl] 2,2,2-trifluoroacetate
• SMILES: [H]/N=C(\N)c1ccc(NC(c2nn(-c3ccccc3N)c(=O)[nH]2)c2cc(OC)c(OC)cc2F)cc1OC(=O)C(F)(F)F
• InChI: InChI=1S/C26H23F4N7O5/c1-40-19-10-14(15(27)11-20(19)41-2)21(23-35-25(39)37(36-23)17-6-4-3-5-16(17)31)34-12-7-8-13(22(32)33)18(9-12)42-24(38)26(28,29)30/h3-11,21,34H,31H2,1-2H3,(H3,32,33)(H,35,36,39)
• InChIKey: QHVQFNYCXKFWLC-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 183.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.51
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-2-carbamimidoylphenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [5-[[[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-2-carbamimidoylphenyl] 2,2,2-trifluoroacetate (CID 140522219) is [5-[[[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-2-carbamimidoylphenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [5-[[[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-2-carbamimidoylphenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [5-[[[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-2-carbamimidoylphenyl] 2,2,2-trifluoroacetate is [H]/N=C(\N)c1ccc(NC(c2nn(-c3ccccc3N)c(=O)[nH]2)c2cc(OC)c(OC)cc2F)cc1OC(=O)C(F)(F)F.

What is the InChIKey of [5-[[[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-2-carbamimidoylphenyl] 2,2,2-trifluoroacetate?

The InChIKey is QHVQFNYCXKFWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N7O5/c1-40-19-10-14(15(27)11-20(19)41-2)21(23-35-25(39)37(36-23)17-6-4-3-5-16(17)31)34-12-7-8-13(22(32)33)18(9-12)42-24(38)26(28,29)30/h3-11,21,34H,31H2,1-2H3,(H3,32,33)(H,35,36,39).

What are the key properties of [5-[[[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-2-carbamimidoylphenyl] 2,2,2-trifluoroacetate?

[5-[[[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-2-carbamimidoylphenyl] 2,2,2-trifluoroacetate has a molecular weight of 589.51 g/mol, XLogP of 3.25, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-2-carbamimidoylphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140522219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).