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

C35H33F7N6O6 — CID 87584865

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

2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluoro-3-propoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87584865) has the molecular formula C35H33F7N6O6 and a molecular weight of 766.67 g/mol. Its IUPAC name is 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluoro-3-propoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluoro-3-propoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87584865
• Molecular Formula: C35H33F7N6O6
• Molecular Weight: 766.67 g/mol
• Exact Mass: 766.23
• IUPAC Name: 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluoro-3-propoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccccc3C(N)=O)[nH]2)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H31FN6O2.2C2HF3O2/c1-3-13-40-26-15-18(4-2)14-24(27(26)32)28(37-20-9-10-21-19(16-20)11-12-35-29(21)33)31-36-17-25(38-31)22-7-5-6-8-23(22)30(34)39;2*3-2(4,5)1(6)7/h5-12,14-17,28,37H,3-4,13H2,1-2H3,(H2,33,35)(H2,34,39)(H,36,38);2*(H,6,7)
• InChIKey: LSXBNRDJQCAYTK-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 206.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.67
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluoro-3-propoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 87584865) is 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluoro-3-propoxyphenyl)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]-(5-ethyl-2-fluoro-3-propoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluoro-3-propoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) is CCCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccccc3C(N)=O)[nH]2)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]-(5-ethyl-2-fluoro-3-propoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LSXBNRDJQCAYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O2.2C2HF3O2/c1-3-13-40-26-15-18(4-2)14-24(27(26)32)28(37-20-9-10-21-19(16-20)11-12-35-29(21)33)31-36-17-25(38-31)22-7-5-6-8-23(22)30(34)39;2*3-2(4,5)1(6)7/h5-12,14-17,28,37H,3-4,13H2,1-2H3,(H2,33,35)(H2,34,39)(H,36,38);2*(H,6,7).

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

2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluoro-3-propoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 766.67 g/mol, XLogP of 7.26, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluoro-3-propoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87584865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).