5-[2-[(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide

C24H28FN3O5S — CID 146450578

About 5-[2-[(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide

5-[2-[(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide (PubChem CID 146450578) has the molecular formula C24H28FN3O5S and a molecular weight of 489.57 g/mol. Its IUPAC name is 5-[2-[(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
• PubChem CID: 146450578
• Molecular Formula: C24H28FN3O5S
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.17
• IUPAC Name: 5-[2-[(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3CC4CCC(C3)S4(=O)=O)n(C)c2C)ccc1F
• InChI: InChI=1S/C24H28FN3O5S/c1-12-9-15(5-8-19(12)25)26-23(30)20-13(2)21(28(4)14(20)3)22(29)24(31)27-16-10-17-6-7-18(11-16)34(17,32)33/h5,8-9,16-18H,6-7,10-11H2,1-4H3,(H,26,30)(H,27,31)
• InChIKey: YNFURTOFADHIHH-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 114.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?

The IUPAC name of 5-[2-[(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide (CID 146450578) is 5-[2-[(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-[(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?

The canonical SMILES for 5-[2-[(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3CC4CCC(C3)S4(=O)=O)n(C)c2C)ccc1F.

What is the InChIKey of 5-[2-[(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?

The InChIKey is YNFURTOFADHIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O5S/c1-12-9-15(5-8-19(12)25)26-23(30)20-13(2)21(28(4)14(20)3)22(29)24(31)27-16-10-17-6-7-18(11-16)34(17,32)33/h5,8-9,16-18H,6-7,10-11H2,1-4H3,(H,26,30)(H,27,31).

What are the key properties of 5-[2-[(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?

5-[2-[(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide has a molecular weight of 489.57 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 146450578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).