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

C35H34F7N5O7 — CID 87585010

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

2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87585010) has the molecular formula C35H34F7N5O7 and a molecular weight of 769.67 g/mol. Its IUPAC name is 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87585010
• Molecular Formula: C35H34F7N5O7
• Molecular Weight: 769.67 g/mol
• Exact Mass: 769.23
• IUPAC Name: 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2nc3cc(C)c(C)cc3n2CC(=O)O)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H32FN5O3.2C2HF3O2/c1-5-19-13-23(28(32)26(14-19)40-6-2)29(35-21-7-8-22-20(15-21)9-10-34-30(22)33)31-36-24-11-17(3)18(4)12-25(24)37(31)16-27(38)39;2*3-2(4,5)1(6)7/h7-15,29,35H,5-6,16H2,1-4H3,(H2,33,34)(H,38,39);2*(H,6,7)
• InChIKey: UNRYEHKBLMQSBI-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 189.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.67
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) (CID 87585010) is 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]acetic acid;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]-5,6-dimethylbenzimidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) is CCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2nc3cc(C)c(C)cc3n2CC(=O)O)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]-5,6-dimethylbenzimidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UNRYEHKBLMQSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O3.2C2HF3O2/c1-5-19-13-23(28(32)26(14-19)40-6-2)29(35-21-7-8-22-20(15-21)9-10-34-30(22)33)31-36-24-11-17(3)18(4)12-25(24)37(31)16-27(38)39;2*3-2(4,5)1(6)7/h7-15,29,35H,5-6,16H2,1-4H3,(H2,33,34)(H,38,39);2*(H,6,7).

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

2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 769.67 g/mol, XLogP of 7.44, 9 rotatable bonds, 5 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-ethoxy-5-ethyl-2-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87585010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).