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

C36H34F7N5O7 — CID 87705796

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

methyl 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-3-methylbenzoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87705796) has the molecular formula C36H34F7N5O7 and a molecular weight of 781.68 g/mol. Its IUPAC name is methyl 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-3-methylbenzoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: methyl 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-3-methylbenzoate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87705796
• Molecular Formula: C36H34F7N5O7
• Molecular Weight: 781.68 g/mol
• Exact Mass: 781.23
• IUPAC Name: methyl 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-3-methylbenzoate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3c(C)cccc3C(=O)OC)[nH]2)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H32FN5O3.2C2HF3O2/c1-5-19-14-24(28(33)26(15-19)41-6-2)29(37-21-10-11-22-20(16-21)12-13-35-30(22)34)31-36-17-25(38-31)27-18(3)8-7-9-23(27)32(39)40-4;2*3-2(4,5)1(6)7/h7-17,29,37H,5-6H2,1-4H3,(H2,34,35)(H,36,38);2*(H,6,7)
• InChIKey: VCEAAFMULFPGCA-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 189.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.68
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-3-methylbenzoate;bis(2,2,2-trifluoroacetic acid) (CID 87705796) is methyl 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-3-methylbenzoate;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for methyl 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-3-methylbenzoate;bis(2,2,2-trifluoroacetic acid) is CCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3c(C)cccc3C(=O)OC)[nH]2)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-3-methylbenzoate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VCEAAFMULFPGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O3.2C2HF3O2/c1-5-19-14-24(28(33)26(15-19)41-6-2)29(37-21-10-11-22-20(16-21)12-13-35-30(22)34)31-36-17-25(38-31)27-18(3)8-7-9-23(27)32(39)40-4;2*3-2(4,5)1(6)7/h7-17,29,37H,5-6H2,1-4H3,(H2,34,35)(H,36,38);2*(H,6,7).

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

methyl 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-3-methylbenzoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 781.68 g/mol, XLogP of 7.87, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-3-methylbenzoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87705796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).