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

C39H42F7N7O6 — CID 87585645

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

2-[2-[[(1-aminoisoquinolin-6-yl)amino]-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87585645) has the molecular formula C39H42F7N7O6 and a molecular weight of 837.79 g/mol. Its IUPAC name is 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87585645
• Molecular Formula: C39H42F7N7O6
• Molecular Weight: 837.79 g/mol
• Exact Mass: 837.31
• IUPAC Name: 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCc1cc(OCC(C)(C)CN(C)C)c(F)c(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccccc3C(N)=O)[nH]2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H40FN7O2.2C2HF3O2/c1-6-21-15-27(30(36)29(16-21)45-20-35(2,3)19-43(4)5)31(41-23-11-12-24-22(17-23)13-14-39-32(24)37)34-40-18-28(42-34)25-9-7-8-10-26(25)33(38)44;2*3-2(4,5)1(6)7/h7-18,31,41H,6,19-20H2,1-5H3,(H2,37,39)(H2,38,44)(H,40,42);2*(H,6,7)
• InChIKey: FSVUGGAXWQWAIU-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 209.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.79
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 87585645) is 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) is CCc1cc(OCC(C)(C)CN(C)C)c(F)c(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccccc3C(N)=O)[nH]2)c1.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-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FSVUGGAXWQWAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN7O2.2C2HF3O2/c1-6-21-15-27(30(36)29(16-21)45-20-35(2,3)19-43(4)5)31(41-23-11-12-24-22(17-23)13-14-39-32(24)37)34-40-18-28(42-34)25-9-7-8-10-26(25)33(38)44;2*3-2(4,5)1(6)7/h7-18,31,41H,6,19-20H2,1-5H3,(H2,37,39)(H2,38,44)(H,40,42);2*(H,6,7).

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

2-[2-[[(1-aminoisoquinolin-6-yl)amino]-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 837.79 g/mol, XLogP of 7.44, 12 rotatable bonds, 6 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-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87585645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).