[3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]phenyl] 2,2,2-trifluoroacetate

C29H24F4N6O2 — CID 68814235

About [3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]phenyl] 2,2,2-trifluoroacetate

[3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 68814235) has the molecular formula C29H24F4N6O2 and a molecular weight of 564.54 g/mol. Its IUPAC name is [3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 68814235
• Molecular Formula: C29H24F4N6O2
• Molecular Weight: 564.54 g/mol
• Exact Mass: 564.19
• IUPAC Name: [3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]phenyl] 2,2,2-trifluoroacetate
• SMILES: CCc1ccc(F)c(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3cccc(OC(=O)C(F)(F)F)c3)nn2C)c1
• InChI: InChI=1S/C29H24F4N6O2/c1-3-16-7-10-23(30)22(13-16)24(36-19-8-9-21-17(14-19)11-12-35-25(21)34)27-37-26(38-39(27)2)18-5-4-6-20(15-18)41-28(40)29(31,32)33/h4-15,24,36H,3H2,1-2H3,(H2,34,35)
• InChIKey: ZGIRJEMVVRZBQH-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.54
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]phenyl] 2,2,2-trifluoroacetate (CID 68814235) is [3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]phenyl] 2,2,2-trifluoroacetate is CCc1ccc(F)c(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3cccc(OC(=O)C(F)(F)F)c3)nn2C)c1.

What is the InChIKey of [3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]phenyl] 2,2,2-trifluoroacetate?

The InChIKey is ZGIRJEMVVRZBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N6O2/c1-3-16-7-10-23(30)22(13-16)24(36-19-8-9-21-17(14-19)11-12-35-25(21)34)27-37-26(38-39(27)2)18-5-4-6-20(15-18)41-28(40)29(31,32)33/h4-15,24,36H,3H2,1-2H3,(H2,34,35).

What are the key properties of [3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]phenyl] 2,2,2-trifluoroacetate?

[3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 564.54 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68814235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).