[2-[3-[[(1-amino-3H-isoindol-5-yl)amino]-(2-fluoro-3,5-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]-methoxyazanium;2,2,2-trifluoroacetic acid

C28H28F4N7O6+ — CID 143779787

About [2-[3-[[(1-amino-3H-isoindol-5-yl)amino]-(2-fluoro-3,5-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]-methoxyazanium;2,2,2-trifluoroacetic acid

[2-[3-[[(1-amino-3H-isoindol-5-yl)amino]-(2-fluoro-3,5-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]-methoxyazanium;2,2,2-trifluoroacetic acid (PubChem CID 143779787) has the molecular formula C28H28F4N7O6+ and a molecular weight of 634.57 g/mol. Its IUPAC name is [2-[3-[[(1-amino-3H-isoindol-5-yl)amino]-(2-fluoro-3,5-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]-methoxyazanium;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [2-[3-[[(1-amino-3H-isoindol-5-yl)amino]-(2-fluoro-3,5-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]-methoxyazanium;2,2,2-trifluoroacetic acid
• PubChem CID: 143779787
• Molecular Formula: C28H28F4N7O6+
• Molecular Weight: 634.57 g/mol
• Exact Mass: 634.20
• IUPAC Name: [2-[3-[[(1-amino-3H-isoindol-5-yl)amino]-(2-fluoro-3,5-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]-methoxyazanium;2,2,2-trifluoroacetic acid
• SMILES: CO[NH2+]c1ccccc1-n1nc(C(Nc2ccc3c(c2)CN=C3N)c2cc(OC)cc(OC)c2F)[nH]c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H26FN7O4.C2HF3O2/c1-36-16-11-18(22(27)21(12-16)37-2)23(30-15-8-9-17-14(10-15)13-29-24(17)28)25-31-26(35)34(32-25)20-7-5-4-6-19(20)33-38-3;3-2(4,5)1(6)7/h4-12,23,30,33H,13H2,1-3H3,(H2,28,29)(H,31,32,35);(H,6,7)/p+1
• InChIKey: RREITWNZUOSPRT-UHFFFAOYSA-O
• XLogP: 2.53
• TPSA: 182.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.57
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[(1-amino-3H-isoindol-5-yl)amino]-(2-fluoro-3,5-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]-methoxyazanium;2,2,2-trifluoroacetic acid?

The IUPAC name of [2-[3-[[(1-amino-3H-isoindol-5-yl)amino]-(2-fluoro-3,5-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]-methoxyazanium;2,2,2-trifluoroacetic acid (CID 143779787) is [2-[3-[[(1-amino-3H-isoindol-5-yl)amino]-(2-fluoro-3,5-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]-methoxyazanium;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [2-[3-[[(1-amino-3H-isoindol-5-yl)amino]-(2-fluoro-3,5-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]-methoxyazanium;2,2,2-trifluoroacetic acid?

The canonical SMILES for [2-[3-[[(1-amino-3H-isoindol-5-yl)amino]-(2-fluoro-3,5-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]-methoxyazanium;2,2,2-trifluoroacetic acid is CO[NH2+]c1ccccc1-n1nc(C(Nc2ccc3c(c2)CN=C3N)c2cc(OC)cc(OC)c2F)[nH]c1=O.O=C(O)C(F)(F)F.

What is the InChIKey of [2-[3-[[(1-amino-3H-isoindol-5-yl)amino]-(2-fluoro-3,5-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]-methoxyazanium;2,2,2-trifluoroacetic acid?

The InChIKey is RREITWNZUOSPRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26FN7O4.C2HF3O2/c1-36-16-11-18(22(27)21(12-16)37-2)23(30-15-8-9-17-14(10-15)13-29-24(17)28)25-31-26(35)34(32-25)20-7-5-4-6-19(20)33-38-3;3-2(4,5)1(6)7/h4-12,23,30,33H,13H2,1-3H3,(H2,28,29)(H,31,32,35);(H,6,7)/p+1.

What are the key properties of [2-[3-[[(1-amino-3H-isoindol-5-yl)amino]-(2-fluoro-3,5-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]-methoxyazanium;2,2,2-trifluoroacetic acid?

[2-[3-[[(1-amino-3H-isoindol-5-yl)amino]-(2-fluoro-3,5-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]-methoxyazanium;2,2,2-trifluoroacetic acid has a molecular weight of 634.57 g/mol, XLogP of 2.53, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[[(1-amino-3H-isoindol-5-yl)amino]-(2-fluoro-3,5-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phenyl]-methoxyazanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 143779787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).