2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethylphenyl)acetamide

C20H17F2N5O3 — CID 7246126

About 2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethylphenyl)acetamide

2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 7246126) has the molecular formula C20H17F2N5O3 and a molecular weight of 413.38 g/mol. Its IUPAC name is 2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethylphenyl)acetamide
• PubChem CID: 7246126
• Molecular Formula: C20H17F2N5O3
• Molecular Weight: 413.38 g/mol
• Exact Mass: 413.13
• IUPAC Name: 2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethylphenyl)acetamide
• SMILES: CCc1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@H]21
• InChI: InChI=1S/C20H17F2N5O3/c1-2-11-5-3-4-6-15(11)23-16(28)10-26-18-17(24-25-26)19(29)27(20(18)30)12-7-8-13(21)14(22)9-12/h3-9,17-18H,2,10H2,1H3,(H,23,28)/t17-,18-/m0/s1
• InChIKey: MRFKEYXVYQGCCO-ROUUACIJSA-N
• XLogP: 2.46
• 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	413.38
LogP ≤ 5	2.46
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,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethylphenyl)acetamide?

The IUPAC name of 2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethylphenyl)acetamide (CID 7246126) is 2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethylphenyl)acetamide.

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

The canonical SMILES for 2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(F)c3)C(=O)[C@H]21.

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

The InChIKey is MRFKEYXVYQGCCO-ROUUACIJSA-N. The full InChI is InChI=1S/C20H17F2N5O3/c1-2-11-5-3-4-6-15(11)23-16(28)10-26-18-17(24-25-26)19(29)27(20(18)30)12-7-8-13(21)14(22)9-12/h3-9,17-18H,2,10H2,1H3,(H,23,28)/t17-,18-/m0/s1.

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

2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 413.38 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 7246126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).