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

C31H25F7N6O6 — CID 87585073

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

2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(2-fluoro-5-methoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87585073) has the molecular formula C31H25F7N6O6 and a molecular weight of 710.56 g/mol. Its IUPAC name is 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(2-fluoro-5-methoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(2-fluoro-5-methoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87585073
• Molecular Formula: C31H25F7N6O6
• Molecular Weight: 710.56 g/mol
• Exact Mass: 710.17
• IUPAC Name: 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(2-fluoro-5-methoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc(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/C27H23FN6O2.2C2HF3O2/c1-36-17-7-9-22(28)21(13-17)24(33-16-6-8-18-15(12-16)10-11-31-25(18)29)27-32-14-23(34-27)19-4-2-3-5-20(19)26(30)35;2*3-2(4,5)1(6)7/h2-14,24,33H,1H3,(H2,29,31)(H2,30,35)(H,32,34);2*(H,6,7)
• InChIKey: JWFBQAKVMXSMMK-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 206.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.56
LogP ≤ 5	5.92
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]-(2-fluoro-5-methoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(2-fluoro-5-methoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 87585073) is 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(2-fluoro-5-methoxyphenyl)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]-(2-fluoro-5-methoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(2-fluoro-5-methoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) is COc1ccc(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]-(2-fluoro-5-methoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JWFBQAKVMXSMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O2.2C2HF3O2/c1-36-17-7-9-22(28)21(13-17)24(33-16-6-8-18-15(12-16)10-11-31-25(18)29)27-32-14-23(34-27)19-4-2-3-5-20(19)26(30)35;2*3-2(4,5)1(6)7/h2-14,24,33H,1H3,(H2,29,31)(H2,30,35)(H,32,34);2*(H,6,7).

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

2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(2-fluoro-5-methoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 710.56 g/mol, XLogP of 5.92, 7 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]-(2-fluoro-5-methoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87585073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).