1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-2,4-dimethyl-5-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide

C23H27F2N3O4 — CID 158177426

About 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-2,4-dimethyl-5-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide

1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-2,4-dimethyl-5-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide (PubChem CID 158177426) has the molecular formula C23H27F2N3O4 and a molecular weight of 447.48 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-2,4-dimethyl-5-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-2,4-dimethyl-5-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
• PubChem CID: 158177426
• Molecular Formula: C23H27F2N3O4
• Molecular Weight: 447.48 g/mol
• Exact Mass: 447.20
• IUPAC Name: 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-2,4-dimethyl-5-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
• SMILES: CC(=O)C(C)(C)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)n1CCF
• InChI: InChI=1S/C23H27F2N3O4/c1-12-11-16(7-8-17(12)25)26-21(31)18-13(2)19(28(10-9-24)14(18)3)20(30)22(32)27-23(5,6)15(4)29/h7-8,11H,9-10H2,1-6H3,(H,26,31)(H,27,32)
• InChIKey: GSXKTUDFEBXYTK-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 97.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.48
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-2,4-dimethyl-5-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The IUPAC name of 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-2,4-dimethyl-5-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide (CID 158177426) is 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-2,4-dimethyl-5-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide.

What is the SMILES notation for 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-2,4-dimethyl-5-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The canonical SMILES for 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-2,4-dimethyl-5-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide is CC(=O)C(C)(C)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C)c2)c(C)n1CCF.

What is the InChIKey of 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-2,4-dimethyl-5-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The InChIKey is GSXKTUDFEBXYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O4/c1-12-11-16(7-8-17(12)25)26-21(31)18-13(2)19(28(10-9-24)14(18)3)20(30)22(32)27-23(5,6)15(4)29/h7-8,11H,9-10H2,1-6H3,(H,26,31)(H,27,32).

What are the key properties of 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-2,4-dimethyl-5-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?

1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-2,4-dimethyl-5-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide has a molecular weight of 447.48 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-2,4-dimethyl-5-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 158177426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).