1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C26H23FN4O3S — CID 16507072

About 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16507072) has the molecular formula C26H23FN4O3S and a molecular weight of 490.56 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 16507072
• Molecular Formula: C26H23FN4O3S
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.15
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: Cc1cc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c(C)n1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H23FN4O3S/c1-15-11-20(16(2)30(15)18-9-10-23-24(12-18)34-14-33-23)22(32)13-35-26-29-28-25(31(26)17-7-8-17)19-5-3-4-6-21(19)27/h3-6,9-12,17H,7-8,13-14H2,1-2H3
• InChIKey: WQCXAFARWFCLJT-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 71.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16507072) is 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1cc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c(C)n1-c1ccc2c(c1)OCO2.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is WQCXAFARWFCLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3S/c1-15-11-20(16(2)30(15)18-9-10-23-24(12-18)34-14-33-23)22(32)13-35-26-29-28-25(31(26)17-7-8-17)19-5-3-4-6-21(19)27/h3-6,9-12,17H,7-8,13-14H2,1-2H3.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 490.56 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16507072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).