5-[2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide

C23H27FN4O4 — CID 146450001

About 5-[2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide

5-[2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide (PubChem CID 146450001) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is 5-[2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
• PubChem CID: 146450001
• Molecular Formula: C23H27FN4O4
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.20
• IUPAC Name: 5-[2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
• SMILES: CC(=O)N1CC[C@@H](NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n2C)C1
• InChI: InChI=1S/C23H27FN4O4/c1-12-10-16(6-7-18(12)24)25-22(31)19-13(2)20(27(5)14(19)3)21(30)23(32)26-17-8-9-28(11-17)15(4)29/h6-7,10,17H,8-9,11H2,1-5H3,(H,25,31)(H,26,32)/t17-/m1/s1
• InChIKey: PJUVEZRSBDALGB-QGZVFWFLSA-N
• XLogP: 2.26
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	2.26
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 5-[2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?

The IUPAC name of 5-[2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide (CID 146450001) is 5-[2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?

The canonical SMILES for 5-[2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide is CC(=O)N1CC[C@@H](NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n2C)C1.

What is the InChIKey of 5-[2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?

The InChIKey is PJUVEZRSBDALGB-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-12-10-16(6-7-18(12)24)25-22(31)19-13(2)20(27(5)14(19)3)21(30)23(32)26-17-8-9-28(11-17)15(4)29/h6-7,10,17H,8-9,11H2,1-5H3,(H,25,31)(H,26,32)/t17-/m1/s1.

What are the key properties of 5-[2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?

5-[2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide has a molecular weight of 442.49 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 146450001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).