4-[6-[2-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C22H23FN4O7S — CID 129021449

About 4-[6-[2-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

4-[6-[2-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 129021449) has the molecular formula C22H23FN4O7S and a molecular weight of 506.51 g/mol. Its IUPAC name is 4-[6-[2-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

• Compound Name: 4-[6-[2-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
• PubChem CID: 129021449
• Molecular Formula: C22H23FN4O7S
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.13
• IUPAC Name: 4-[6-[2-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
• SMILES: CC(CCN1Cc2cc(C#Cc3ccc(NC(=O)CO)c(F)c3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
• InChI: InChI=1S/C22H23FN4O7S/c1-22(20(30)25-32,35(2,33)34)7-8-26-12-16-9-15(11-27(16)21(26)31)4-3-14-5-6-18(17(23)10-14)24-19(29)13-28/h5-6,9-11,28,32H,7-8,12-13H2,1-2H3,(H,24,29)(H,25,30)
• InChIKey: HLQGYNLTEVQWFK-UHFFFAOYSA-N
• XLogP: 0.44
• TPSA: 158.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The IUPAC name of 4-[6-[2-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 129021449) is 4-[6-[2-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

What is the SMILES notation for 4-[6-[2-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The canonical SMILES for 4-[6-[2-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CC(CCN1Cc2cc(C#Cc3ccc(NC(=O)CO)c(F)c3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.

What is the InChIKey of 4-[6-[2-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

The InChIKey is HLQGYNLTEVQWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O7S/c1-22(20(30)25-32,35(2,33)34)7-8-26-12-16-9-15(11-27(16)21(26)31)4-3-14-5-6-18(17(23)10-14)24-19(29)13-28/h5-6,9-11,28,32H,7-8,12-13H2,1-2H3,(H,24,29)(H,25,30).

What are the key properties of 4-[6-[2-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?

4-[6-[2-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 506.51 g/mol, XLogP of 0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 129021449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).