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

C34H32F7N5O6 — CID 87585718

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

[2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]methanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87585718) has the molecular formula C34H32F7N5O6 and a molecular weight of 739.64 g/mol. Its IUPAC name is [2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]methanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]methanol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87585718
• Molecular Formula: C34H32F7N5O6
• Molecular Weight: 739.64 g/mol
• Exact Mass: 739.22
• IUPAC Name: [2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]methanol;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccccc3CO)[nH]2)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H30FN5O2.2C2HF3O2/c1-3-18-13-24(27(31)26(14-18)38-4-2)28(35-21-9-10-23-19(15-21)11-12-33-29(23)32)30-34-16-25(36-30)22-8-6-5-7-20(22)17-37;2*3-2(4,5)1(6)7/h5-16,28,35,37H,3-4,17H2,1-2H3,(H2,32,33)(H,34,36);2*(H,6,7)
• InChIKey: GRTFJBGKSNWLSN-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 183.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.64
LogP ≤ 5	7.27
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]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]methanol;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]methanol;bis(2,2,2-trifluoroacetic acid) (CID 87585718) is [2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]methanol;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]-1H-imidazol-5-yl]phenyl]methanol;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]methanol;bis(2,2,2-trifluoroacetic acid) is CCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccccc3CO)[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]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]methanol;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GRTFJBGKSNWLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O2.2C2HF3O2/c1-3-18-13-24(27(31)26(14-18)38-4-2)28(35-21-9-10-23-19(15-21)11-12-33-29(23)32)30-34-16-25(36-30)22-8-6-5-7-20(22)17-37;2*3-2(4,5)1(6)7/h5-16,28,35,37H,3-4,17H2,1-2H3,(H2,32,33)(H,34,36);2*(H,6,7).

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

[2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]methanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 739.64 g/mol, XLogP of 7.27, 9 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]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]methanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87585718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).