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

C19H14ClF2N5O4 — CID 18591253

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

2-[5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide (PubChem CID 18591253) has the molecular formula C19H14ClF2N5O4 and a molecular weight of 449.80 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide
• PubChem CID: 18591253
• Molecular Formula: C19H14ClF2N5O4
• Molecular Weight: 449.80 g/mol
• Exact Mass: 449.07
• IUPAC Name: 2-[5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide
• SMILES: COc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4cc(F)ccc4F)C3C2=O)cc1Cl
• InChI: InChI=1S/C19H14ClF2N5O4/c1-31-14-5-3-10(7-11(14)20)27-18(29)16-17(19(27)30)26(25-24-16)8-15(28)23-13-6-9(21)2-4-12(13)22/h2-7,16-17H,8H2,1H3,(H,23,28)
• InChIKey: GYPDRMMKRFBZJU-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.80
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide (CID 18591253) is 2-[5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide.

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

The canonical SMILES for 2-[5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide is COc1ccc(N2C(=O)C3N=NN(CC(=O)Nc4cc(F)ccc4F)C3C2=O)cc1Cl.

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

The InChIKey is GYPDRMMKRFBZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N5O4/c1-31-14-5-3-10(7-11(14)20)27-18(29)16-17(19(27)30)26(25-24-16)8-15(28)23-13-6-9(21)2-4-12(13)22/h2-7,16-17H,8H2,1H3,(H,23,28).

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

2-[5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide has a molecular weight of 449.80 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide is sourced from PubChem (CID 18591253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).