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

C20H17F2N5O3 — CID 98384022

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

2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide (PubChem CID 98384022) has the molecular formula C20H17F2N5O3 and a molecular weight of 413.38 g/mol. Its IUPAC name is 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide
• PubChem CID: 98384022
• Molecular Formula: C20H17F2N5O3
• Molecular Weight: 413.38 g/mol
• Exact Mass: 413.13
• IUPAC Name: 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide
• SMILES: CCc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cc(F)ccc4F)[C@H]3C2=O)cc1
• InChI: InChI=1S/C20H17F2N5O3/c1-2-11-3-6-13(7-4-11)27-19(29)17-18(20(27)30)26(25-24-17)10-16(28)23-15-9-12(21)5-8-14(15)22/h3-9,17-18H,2,10H2,1H3,(H,23,28)/t17-,18-/m1/s1
• InChIKey: ZAGFGZFJBZAPOY-QZTJIDSGSA-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-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide?

The IUPAC name of 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide (CID 98384022) is 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide.

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

The canonical SMILES for 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide is CCc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cc(F)ccc4F)[C@H]3C2=O)cc1.

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

The InChIKey is ZAGFGZFJBZAPOY-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H17F2N5O3/c1-2-11-3-6-13(7-4-11)27-19(29)17-18(20(27)30)26(25-24-17)10-16(28)23-15-9-12(21)5-8-14(15)22/h3-9,17-18H,2,10H2,1H3,(H,23,28)/t17-,18-/m1/s1.

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

2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)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-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide is sourced from PubChem (CID 98384022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).