5-[2-[[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide

C24H27FN4O4 — CID 146449768

About 5-[2-[[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide

5-[2-[[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide (PubChem CID 146449768) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is 5-[2-[[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
• PubChem CID: 146449768
• Molecular Formula: C24H27FN4O4
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.20
• IUPAC Name: 5-[2-[[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
• SMILES: CC(=O)N1C[C@@H]2C(NC(=O)C(=O)c3c(C)c(C(=O)Nc4ccc(F)c(C)c4)c(C)n3C)[C@@H]2C1
• InChI: InChI=1S/C24H27FN4O4/c1-11-8-15(6-7-18(11)25)26-23(32)19-12(2)21(28(5)13(19)3)22(31)24(33)27-20-16-9-29(14(4)30)10-17(16)20/h6-8,16-17,20H,9-10H2,1-5H3,(H,26,32)(H,27,33)/t16-,17+,20?
• InChIKey: VBYPALLYGJMKBI-XEWABKELSA-N
• XLogP: 2.12
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.50
LogP ≤ 5	2.12
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-[[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?

The IUPAC name of 5-[2-[[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide (CID 146449768) is 5-[2-[[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-[[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?

The canonical SMILES for 5-[2-[[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide is CC(=O)N1C[C@@H]2C(NC(=O)C(=O)c3c(C)c(C(=O)Nc4ccc(F)c(C)c4)c(C)n3C)[C@@H]2C1.

What is the InChIKey of 5-[2-[[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?

The InChIKey is VBYPALLYGJMKBI-XEWABKELSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-11-8-15(6-7-18(11)25)26-23(32)19-12(2)21(28(5)13(19)3)22(31)24(33)27-20-16-9-29(14(4)30)10-17(16)20/h6-8,16-17,20H,9-10H2,1-5H3,(H,26,32)(H,27,33)/t16-,17+,20?.

What are the key properties of 5-[2-[[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?

5-[2-[[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide has a molecular weight of 454.50 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 146449768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).