4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]ethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

C33H36F7N7O6 — CID 137021551

About 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]ethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)

4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]ethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 137021551) has the molecular formula C33H36F7N7O6 and a molecular weight of 759.68 g/mol. Its IUPAC name is 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]ethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]ethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 137021551
• Molecular Formula: C33H36F7N7O6
• Molecular Weight: 759.68 g/mol
• Exact Mass: 759.26
• IUPAC Name: 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]ethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(c2nn(-c3ccccc3N)c(=O)[nH]2)c2cc(CC)cc(OCCN(C)C)c2F)cc1
• InChI: InChI=1S/C29H34FN7O2.2C2HF3O2/c1-4-18-15-21(26(30)25(17-18)39-14-13-36(2)3)22(16-19-9-11-20(12-10-19)27(32)33)28-34-29(38)37(35-28)24-8-6-5-7-23(24)31;2*3-2(4,5)1(6)7/h5-12,15,17,22H,4,13-14,16,31H2,1-3H3,(H3,32,33)(H,34,35,38);2*(H,6,7)
• InChIKey: KSWUYPNVAQEPMF-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 213.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.68
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]ethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]ethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 137021551) is 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]ethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]ethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]ethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(c2nn(-c3ccccc3N)c(=O)[nH]2)c2cc(CC)cc(OCCN(C)C)c2F)cc1.

What is the InChIKey of 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]ethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KSWUYPNVAQEPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O2.2C2HF3O2/c1-4-18-15-21(26(30)25(17-18)39-14-13-36(2)3)22(16-19-9-11-20(12-10-19)27(32)33)28-34-29(38)37(35-28)24-8-6-5-7-23(24)31;2*3-2(4,5)1(6)7/h5-12,15,17,22H,4,13-14,16,31H2,1-3H3,(H3,32,33)(H,34,35,38);2*(H,6,7).

What are the key properties of 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]ethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid)?

4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]ethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 759.68 g/mol, XLogP of 4.71, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]ethyl]benzenecarboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 137021551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).