2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-(furan-3-yl)imidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)

C33H30F7N5O8 — CID 87585911

About 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-(furan-3-yl)imidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)

2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-(furan-3-yl)imidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87585911) has the molecular formula C33H30F7N5O8 and a molecular weight of 757.62 g/mol. Its IUPAC name is 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-(furan-3-yl)imidazol-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]-4-(furan-3-yl)imidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87585911
• Molecular Formula: C33H30F7N5O8
• Molecular Weight: 757.62 g/mol
• Exact Mass: 757.20
• IUPAC Name: 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-(furan-3-yl)imidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3ccoc3)cn2CC(=O)O)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H28FN5O4.2C2HF3O2/c1-3-17-11-22(26(30)24(12-17)39-4-2)27(33-20-5-6-21-18(13-20)7-9-32-28(21)31)29-34-23(19-8-10-38-16-19)14-35(29)15-25(36)37;2*3-2(4,5)1(6)7/h5-14,16,27,33H,3-4,15H2,1-2H3,(H2,31,32)(H,36,37);2*(H,6,7)
• InChIKey: SWZJSCSKDGAAIS-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 203.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.62
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-(furan-3-yl)imidazol-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]-4-(furan-3-yl)imidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) (CID 87585911) is 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-(furan-3-yl)imidazol-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]-4-(furan-3-yl)imidazol-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]-4-(furan-3-yl)imidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) is CCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3ccoc3)cn2CC(=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]-4-(furan-3-yl)imidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SWZJSCSKDGAAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4.2C2HF3O2/c1-3-17-11-22(26(30)24(12-17)39-4-2)27(33-20-5-6-21-18(13-20)7-9-32-28(21)31)29-34-23(19-8-10-38-16-19)14-35(29)15-25(36)37;2*3-2(4,5)1(6)7/h5-14,16,27,33H,3-4,15H2,1-2H3,(H2,31,32)(H,36,37);2*(H,6,7).

What are the key properties of 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-(furan-3-yl)imidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)?

2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-(furan-3-yl)imidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 757.62 g/mol, XLogP of 6.93, 10 rotatable bonds, 5 hydrogen bond donors, and 10 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]-4-(furan-3-yl)imidazol-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87585911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).