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

C18H11ClF3N5O3 — CID 92734515

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

2-[(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 92734515) has the molecular formula C18H11ClF3N5O3 and a molecular weight of 437.77 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-difluorophenyl)acetamide
• PubChem CID: 92734515
• Molecular Formula: C18H11ClF3N5O3
• Molecular Weight: 437.77 g/mol
• Exact Mass: 437.05
• IUPAC Name: 2-[(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-difluorophenyl)acetamide
• SMILES: O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]21)Nc1ccc(F)cc1F
• InChI: InChI=1S/C18H11ClF3N5O3/c19-10-6-9(2-3-11(10)21)27-17(29)15-16(18(27)30)26(25-24-15)7-14(28)23-13-4-1-8(20)5-12(13)22/h1-6,15-16H,7H2,(H,23,28)/t15-,16+/m0/s1
• InChIKey: XGIGMHJWHHQIKQ-JKSUJKDBSA-N
• XLogP: 2.69
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.77
LogP ≤ 5	2.69
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,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-difluorophenyl)acetamide?

The IUPAC name of 2-[(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-difluorophenyl)acetamide (CID 92734515) is 2-[(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-difluorophenyl)acetamide.

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

The canonical SMILES for 2-[(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-difluorophenyl)acetamide is O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]21)Nc1ccc(F)cc1F.

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

The InChIKey is XGIGMHJWHHQIKQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H11ClF3N5O3/c19-10-6-9(2-3-11(10)21)27-17(29)15-16(18(27)30)26(25-24-15)7-14(28)23-13-4-1-8(20)5-12(13)22/h1-6,15-16H,7H2,(H,23,28)/t15-,16+/m0/s1.

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

2-[(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 437.77 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 92734515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).