4-[(3aR,4S,5S,7R,7aS)-5-[(5-fluoro-6-methylpyrimidin-4-yl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C24H20F4N4O4 — CID 58746113

About 4-[(3aR,4S,5S,7R,7aS)-5-[(5-fluoro-6-methylpyrimidin-4-yl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(3aR,4S,5S,7R,7aS)-5-[(5-fluoro-6-methylpyrimidin-4-yl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 58746113) has the molecular formula C24H20F4N4O4 and a molecular weight of 504.44 g/mol. Its IUPAC name is 4-[(3aR,4S,5S,7R,7aS)-5-[(5-fluoro-6-methylpyrimidin-4-yl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[(3aR,4S,5S,7R,7aS)-5-[(5-fluoro-6-methylpyrimidin-4-yl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 58746113
• Molecular Formula: C24H20F4N4O4
• Molecular Weight: 504.44 g/mol
• Exact Mass: 504.14
• IUPAC Name: 4-[(3aR,4S,5S,7R,7aS)-5-[(5-fluoro-6-methylpyrimidin-4-yl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: Cc1ncnc(OC[C@@H]2C[C@@]3(C)O[C@]2(C)[C@@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@@H]23)c1F
• InChI: InChI=1S/C24H20F4N4O4/c1-11-18(25)19(31-10-30-11)35-9-13-7-22(2)16-17(23(13,3)36-22)21(34)32(20(16)33)14-5-4-12(8-29)15(6-14)24(26,27)28/h4-6,10,13,16-17H,7,9H2,1-3H3/t13-,16+,17-,22+,23-/m0/s1
• InChIKey: GYFUZBQRFAIIAX-PYKAKHIASA-N
• XLogP: 3.57
• TPSA: 105.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4S,5S,7R,7aS)-5-[(5-fluoro-6-methylpyrimidin-4-yl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[(3aR,4S,5S,7R,7aS)-5-[(5-fluoro-6-methylpyrimidin-4-yl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 58746113) is 4-[(3aR,4S,5S,7R,7aS)-5-[(5-fluoro-6-methylpyrimidin-4-yl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[(3aR,4S,5S,7R,7aS)-5-[(5-fluoro-6-methylpyrimidin-4-yl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[(3aR,4S,5S,7R,7aS)-5-[(5-fluoro-6-methylpyrimidin-4-yl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is Cc1ncnc(OC[C@@H]2C[C@@]3(C)O[C@]2(C)[C@@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@@H]23)c1F.

What is the InChIKey of 4-[(3aR,4S,5S,7R,7aS)-5-[(5-fluoro-6-methylpyrimidin-4-yl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is GYFUZBQRFAIIAX-PYKAKHIASA-N. The full InChI is InChI=1S/C24H20F4N4O4/c1-11-18(25)19(31-10-30-11)35-9-13-7-22(2)16-17(23(13,3)36-22)21(34)32(20(16)33)14-5-4-12(8-29)15(6-14)24(26,27)28/h4-6,10,13,16-17H,7,9H2,1-3H3/t13-,16+,17-,22+,23-/m0/s1.

What are the key properties of 4-[(3aR,4S,5S,7R,7aS)-5-[(5-fluoro-6-methylpyrimidin-4-yl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

4-[(3aR,4S,5S,7R,7aS)-5-[(5-fluoro-6-methylpyrimidin-4-yl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 504.44 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,4S,5S,7R,7aS)-5-[(5-fluoro-6-methylpyrimidin-4-yl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58746113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).