[(1R)-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate

C31H32F3N5O7S — CID 69274540

About [(1R)-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate

[(1R)-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate (PubChem CID 69274540) has the molecular formula C31H32F3N5O7S and a molecular weight of 675.69 g/mol. Its IUPAC name is [(1R)-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1R)-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate
• PubChem CID: 69274540
• Molecular Formula: C31H32F3N5O7S
• Molecular Weight: 675.69 g/mol
• Exact Mass: 675.20
• IUPAC Name: [(1R)-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate
• SMILES: CCOc1cc([C@@](Nc2ccc3c(N)nccc3c2)(OC(=O)C(F)(F)F)C(=O)NCc2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
• InChI: InChI=1S/C31H32F3N5O7S/c1-4-44-26-16-21(8-11-25(26)45-18(2)3)30(46-29(41)31(32,33)34,39-22-9-10-24-20(15-22)12-13-37-27(24)35)28(40)38-17-19-6-5-7-23(14-19)47(36,42)43/h5-16,18,39H,4,17H2,1-3H3,(H2,35,37)(H,38,40)(H2,36,42,43)/t30-/m1/s1
• InChIKey: GGAMDHZVKWJTRJ-SSEXGKCCSA-N
• XLogP: 4.34
• TPSA: 184.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.69
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1R)-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate (CID 69274540) is [(1R)-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1R)-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1R)-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate is CCOc1cc([C@@](Nc2ccc3c(N)nccc3c2)(OC(=O)C(F)(F)F)C(=O)NCc2cccc(S(N)(=O)=O)c2)ccc1OC(C)C.

What is the InChIKey of [(1R)-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate?

The InChIKey is GGAMDHZVKWJTRJ-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H32F3N5O7S/c1-4-44-26-16-21(8-11-25(26)45-18(2)3)30(46-29(41)31(32,33)34,39-22-9-10-24-20(15-22)12-13-37-27(24)35)28(40)38-17-19-6-5-7-23(14-19)47(36,42)43/h5-16,18,39H,4,17H2,1-3H3,(H2,35,37)(H,38,40)(H2,36,42,43)/t30-/m1/s1.

What are the key properties of [(1R)-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate?

[(1R)-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 675.69 g/mol, XLogP of 4.34, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(1-aminoisoquinolin-6-yl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69274540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).