5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one

C23H27FN6OS — CID 137041621

About 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one

5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one (PubChem CID 137041621) has the molecular formula C23H27FN6OS and a molecular weight of 454.58 g/mol. Its IUPAC name is 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• PubChem CID: 137041621
• Molecular Formula: C23H27FN6OS
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.20
• IUPAC Name: 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• SMILES: Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)nnc1-c1ccc(=O)[nH]c1
• InChI: InChI=1S/C23H27FN6OS/c1-28-22(16-3-8-21(31)25-13-16)26-27-23(28)32-12-2-10-29-14-17-9-11-30(20(17)15-29)19-6-4-18(24)5-7-19/h3-8,13,17,20H,2,9-12,14-15H2,1H3,(H,25,31)
• InChIKey: BQDVGVNUGZSYNV-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 70.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one?

The IUPAC name of 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one (CID 137041621) is 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one.

What is the SMILES notation for 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one?

The canonical SMILES for 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one is Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4)C3C2)nnc1-c1ccc(=O)[nH]c1.

What is the InChIKey of 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one?

The InChIKey is BQDVGVNUGZSYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6OS/c1-28-22(16-3-8-21(31)25-13-16)26-27-23(28)32-12-2-10-29-14-17-9-11-30(20(17)15-29)19-6-4-18(24)5-7-19/h3-8,13,17,20H,2,9-12,14-15H2,1H3,(H,25,31).

What are the key properties of 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one?

5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one has a molecular weight of 454.58 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[1-(4-fluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 137041621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).