2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)

C36H35F7N6O6 — CID 87585818

About 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)

2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87585818) has the molecular formula C36H35F7N6O6 and a molecular weight of 780.70 g/mol. Its IUPAC name is 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87585818
• Molecular Formula: C36H35F7N6O6
• Molecular Weight: 780.70 g/mol
• Exact Mass: 780.25
• IUPAC Name: 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3ccccc3)cn2CC(=O)NC)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H33FN6O2.2C2HF3O2/c1-4-20-15-25(29(33)27(16-20)41-5-2)30(37-23-11-12-24-22(17-23)13-14-36-31(24)34)32-38-26(21-9-7-6-8-10-21)18-39(32)19-28(40)35-3;2*3-2(4,5)1(6)7/h6-18,30,37H,4-5,19H2,1-3H3,(H2,34,36)(H,35,40);2*(H,6,7)
• InChIKey: FHPLJNHTILVYBM-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 181.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.70
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 87585818) is 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) is CCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3ccccc3)cn2CC(=O)NC)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FHPLJNHTILVYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O2.2C2HF3O2/c1-4-20-15-25(29(33)27(16-20)41-5-2)30(37-23-11-12-24-22(17-23)13-14-36-31(24)34)32-38-26(21-9-7-6-8-10-21)18-39(32)19-28(40)35-3;2*3-2(4,5)1(6)7/h6-18,30,37H,4-5,19H2,1-3H3,(H2,34,36)(H,35,40);2*(H,6,7).

What are the key properties of 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?

2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 780.70 g/mol, XLogP of 6.99, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87585818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).