3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

C34H29F7N6O5 — CID 87585068

About 3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87585068) has the molecular formula C34H29F7N6O5 and a molecular weight of 734.63 g/mol. Its IUPAC name is 3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87585068
• Molecular Formula: C34H29F7N6O5
• Molecular Weight: 734.63 g/mol
• Exact Mass: 734.21
• IUPAC Name: 3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3cccc(C#N)c3)[nH]2)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H27FN6O.2C2HF3O2/c1-3-18-13-24(27(31)26(14-18)38-4-2)28(36-22-8-9-23-20(15-22)10-11-34-29(23)33)30-35-17-25(37-30)21-7-5-6-19(12-21)16-32;2*3-2(4,5)1(6)7/h5-15,17,28,36H,3-4H2,1-2H3,(H2,33,34)(H,35,37);2*(H,6,7)
• InChIKey: LVIAHINYKZWHQP-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 187.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.63
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 87585068) is 3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is CCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3cccc(C#N)c3)[nH]2)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LVIAHINYKZWHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O.2C2HF3O2/c1-3-18-13-24(27(31)26(14-18)38-4-2)28(36-22-8-9-23-20(15-22)10-11-34-29(23)33)30-35-17-25(37-30)21-7-5-6-19(12-21)16-32;2*3-2(4,5)1(6)7/h5-15,17,28,36H,3-4H2,1-2H3,(H2,33,34)(H,35,37);2*(H,6,7).

What are the key properties of 3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 734.63 g/mol, XLogP of 7.65, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87585068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).