2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide

C21H20FN5O3 — CID 98208057

About 2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide

2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 98208057) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 98208057
• Molecular Formula: C21H20FN5O3
• Molecular Weight: 409.42 g/mol
• Exact Mass: 409.16
• IUPAC Name: 2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide
• SMILES: CC(C)c1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3cccc(F)c3)C2=O)cc1
• InChI: InChI=1S/C21H20FN5O3/c1-12(2)13-6-8-16(9-7-13)27-20(29)18-19(21(27)30)26(25-24-18)11-17(28)23-15-5-3-4-14(22)10-15/h3-10,12,18-19H,11H2,1-2H3,(H,23,28)/t18-,19+/m1/s1
• InChIKey: QIJNGLDUBFFTBF-MOPGFXCFSA-N
• XLogP: 2.88
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.42
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide (CID 98208057) is 2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide is CC(C)c1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3cccc(F)c3)C2=O)cc1.

What is the InChIKey of 2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide?

The InChIKey is QIJNGLDUBFFTBF-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-12(2)13-6-8-16(9-7-13)27-20(29)18-19(21(27)30)26(25-24-18)11-17(28)23-15-5-3-4-14(22)10-15/h3-10,12,18-19H,11H2,1-2H3,(H,23,28)/t18-,19+/m1/s1.

What are the key properties of 2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide?

2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 409.42 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 98208057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).