4-[2-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C28H23F4N7O2 — CID 165410726

About 4-[2-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165410726) has the molecular formula C28H23F4N7O2 and a molecular weight of 565.53 g/mol. Its IUPAC name is 4-[2-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 165410726
• Molecular Formula: C28H23F4N7O2
• Molecular Weight: 565.53 g/mol
• Exact Mass: 565.18
• IUPAC Name: 4-[2-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: COCCNCc1cc(F)c2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C(F)(F)F)n1)C2
• InChI: InChI=1S/C28H23F4N7O2/c1-38-15-35-37-26(38)20-7-16(12-33)3-4-19(20)18-10-24(28(30,31)32)36-25(11-18)39-14-22-21(27(39)40)8-17(9-23(22)29)13-34-5-6-41-2/h3-4,7-11,15,34H,5-6,13-14H2,1-2H3
• InChIKey: RZOGZZASTQBVOX-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 108.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The IUPAC name of 4-[2-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165410726) is 4-[2-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

What is the SMILES notation for 4-[2-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 4-[2-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is COCCNCc1cc(F)c2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C(F)(F)F)n1)C2.

What is the InChIKey of 4-[2-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is RZOGZZASTQBVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N7O2/c1-38-15-35-37-26(38)20-7-16(12-33)3-4-19(20)18-10-24(28(30,31)32)36-25(11-18)39-14-22-21(27(39)40)8-17(9-23(22)29)13-34-5-6-41-2/h3-4,7-11,15,34H,5-6,13-14H2,1-2H3.

What are the key properties of 4-[2-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

4-[2-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 565.53 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[7-fluoro-5-[(2-methoxyethylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-(trifluoromethyl)-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 165410726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).