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

C35H35F7N6O7 — CID 87585014

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

2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-(furan-3-yl)imidazol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87585014) has the molecular formula C35H35F7N6O7 and a molecular weight of 784.69 g/mol. Its IUPAC name is 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-(furan-3-yl)imidazol-1-yl]-N,N-dimethylacetamide;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-(furan-3-yl)imidazol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87585014
• Molecular Formula: C35H35F7N6O7
• Molecular Weight: 784.69 g/mol
• Exact Mass: 784.25
• IUPAC Name: 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-(furan-3-yl)imidazol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3ccoc3)cn2CC(=O)N(C)C)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H33FN6O3.2C2HF3O2/c1-5-19-13-24(28(32)26(14-19)41-6-2)29(35-22-7-8-23-20(15-22)9-11-34-30(23)33)31-36-25(21-10-12-40-18-21)16-38(31)17-27(39)37(3)4;2*3-2(4,5)1(6)7/h7-16,18,29,35H,5-6,17H2,1-4H3,(H2,33,34);2*(H,6,7)
• InChIKey: ZPKXZRZURHALAS-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 186.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.69
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-(furan-3-yl)imidazol-1-yl]-N,N-dimethylacetamide;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-(furan-3-yl)imidazol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 87585014) is 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-(furan-3-yl)imidazol-1-yl]-N,N-dimethylacetamide;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-(furan-3-yl)imidazol-1-yl]-N,N-dimethylacetamide;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-(furan-3-yl)imidazol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is CCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3ccoc3)cn2CC(=O)N(C)C)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-(furan-3-yl)imidazol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZPKXZRZURHALAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O3.2C2HF3O2/c1-5-19-13-24(28(32)26(14-19)41-6-2)29(35-22-7-8-23-20(15-22)9-11-34-30(23)33)31-36-25(21-10-12-40-18-21)16-38(31)17-27(39)37(3)4;2*3-2(4,5)1(6)7/h7-16,18,29,35H,5-6,17H2,1-4H3,(H2,33,34);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-(furan-3-yl)imidazol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-(furan-3-yl)imidazol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 784.69 g/mol, XLogP of 6.93, 10 rotatable bonds, 4 hydrogen bond donors, and 10 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-(furan-3-yl)imidazol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87585014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).