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

C20H17ClFN5O5 — CID 98175497

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

2-[(3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide (PubChem CID 98175497) has the molecular formula C20H17ClFN5O5 and a molecular weight of 461.84 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
• PubChem CID: 98175497
• Molecular Formula: C20H17ClFN5O5
• Molecular Weight: 461.84 g/mol
• Exact Mass: 461.09
• IUPAC Name: 2-[(3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
• SMILES: COc1cc(OC)c(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]32)cc1Cl
• InChI: InChI=1S/C20H17ClFN5O5/c1-31-14-8-15(32-2)13(7-12(14)21)23-16(28)9-26-18-17(24-25-26)19(29)27(20(18)30)11-5-3-10(22)4-6-11/h3-8,17-18H,9H2,1-2H3,(H,23,28)/t17-,18+/m0/s1
• InChIKey: BWTZQRSECXVRDF-ZWKOTPCHSA-N
• XLogP: 2.43
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.84
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide (CID 98175497) is 2-[(3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide is COc1cc(OC)c(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]32)cc1Cl.

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

The InChIKey is BWTZQRSECXVRDF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H17ClFN5O5/c1-31-14-8-15(32-2)13(7-12(14)21)23-16(28)9-26-18-17(24-25-26)19(29)27(20(18)30)11-5-3-10(22)4-6-11/h3-8,17-18H,9H2,1-2H3,(H,23,28)/t17-,18+/m0/s1.

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

2-[(3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide has a molecular weight of 461.84 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 98175497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).