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

C38H39F7N6O6 — CID 87586347

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

3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N,N-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87586347) has the molecular formula C38H39F7N6O6 and a molecular weight of 808.75 g/mol. Its IUPAC name is 3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N,N-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N,N-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87586347
• Molecular Formula: C38H39F7N6O6
• Molecular Weight: 808.75 g/mol
• Exact Mass: 808.28
• IUPAC Name: 3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N,N-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3ccccc3)cn2CCC(=O)N(C)C)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H37FN6O2.2C2HF3O2/c1-5-22-18-27(31(35)29(19-22)43-6-2)32(38-25-12-13-26-24(20-25)14-16-37-33(26)36)34-39-28(23-10-8-7-9-11-23)21-41(34)17-15-30(42)40(3)4;2*3-2(4,5)1(6)7/h7-14,16,18-21,32,38H,5-6,15,17H2,1-4H3,(H2,36,37);2*(H,6,7)
• InChIKey: ODIWXEVQFDXIOG-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 172.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.75
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N,N-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid) (CID 87586347) is 3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N,N-dimethylpropanamide;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]-4-phenylimidazol-1-yl]-N,N-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N,N-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid) is CCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3ccccc3)cn2CCC(=O)N(C)C)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]-4-phenylimidazol-1-yl]-N,N-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ODIWXEVQFDXIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O2.2C2HF3O2/c1-5-22-18-27(31(35)29(19-22)43-6-2)32(38-25-12-13-26-24(20-25)14-16-37-33(26)36)34-39-28(23-10-8-7-9-11-23)21-41(34)17-15-30(42)40(3)4;2*3-2(4,5)1(6)7/h7-14,16,18-21,32,38H,5-6,15,17H2,1-4H3,(H2,36,37);2*(H,6,7).

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

3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N,N-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 808.75 g/mol, XLogP of 7.73, 11 rotatable bonds, 4 hydrogen bond donors, and 9 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]-4-phenylimidazol-1-yl]-N,N-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87586347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).