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

C31H27F4N7O3 — CID 68815358

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

[2-[3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 68815358) has the molecular formula C31H27F4N7O3 and a molecular weight of 621.60 g/mol. Its IUPAC name is [2-[3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 68815358
• Molecular Formula: C31H27F4N7O3
• Molecular Weight: 621.60 g/mol
• Exact Mass: 621.21
• IUPAC Name: [2-[3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: CCc1ccc(F)c(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3cccc(NC(=O)COC(=O)C(F)(F)F)c3)nn2C)c1
• InChI: InChI=1S/C31H27F4N7O3/c1-3-17-7-10-24(32)23(13-17)26(39-21-8-9-22-18(14-21)11-12-37-27(22)36)29-40-28(41-42(29)2)19-5-4-6-20(15-19)38-25(43)16-45-30(44)31(33,34)35/h4-15,26,39H,3,16H2,1-2H3,(H2,36,37)(H,38,43)
• InChIKey: MTNBLCNRQYVKLK-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 137.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.60
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [2-[3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 68815358) is [2-[3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate.

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

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

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

The InChIKey is MTNBLCNRQYVKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N7O3/c1-3-17-7-10-24(32)23(13-17)26(39-21-8-9-22-18(14-21)11-12-37-27(22)36)29-40-28(41-42(29)2)19-5-4-6-20(15-19)38-25(43)16-45-30(44)31(33,34)35/h4-15,26,39H,3,16H2,1-2H3,(H2,36,37)(H,38,43).

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

[2-[3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 621.60 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[5-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68815358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).