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

C24H26FN3O6S — CID 129021551

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

(2R)-4-[6-[2-[2-fluoro-4-[1-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 129021551) has the molecular formula C24H26FN3O6S and a molecular weight of 503.55 g/mol. Its IUPAC name is (2R)-4-[6-[2-[2-fluoro-4-[1-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

• Compound Name: (2R)-4-[6-[2-[2-fluoro-4-[1-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
• PubChem CID: 129021551
• Molecular Formula: C24H26FN3O6S
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.15
• IUPAC Name: (2R)-4-[6-[2-[2-fluoro-4-[1-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
• SMILES: C[C@@](CCN1Cc2cc(C#Cc3ccc(C4(CO)CC4)cc3F)cn2C1=O)(C(=O)NO)S(C)(=O)=O
• InChI: InChI=1S/C24H26FN3O6S/c1-23(21(30)26-32,35(2,33)34)9-10-27-14-19-11-16(13-28(19)22(27)31)3-4-17-5-6-18(12-20(17)25)24(15-29)7-8-24/h5-6,11-13,29,32H,7-10,14-15H2,1-2H3,(H,26,30)/t23-/m1/s1
• InChIKey: JBMXFSJHNHJAMZ-HSZRJFAPSA-N
• XLogP: 1.53
• TPSA: 128.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (2R)-4-[6-[2-[2-fluoro-4-[1-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 129021551) is (2R)-4-[6-[2-[2-fluoro-4-[1-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

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

The canonical SMILES for (2R)-4-[6-[2-[2-fluoro-4-[1-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is C[C@@](CCN1Cc2cc(C#Cc3ccc(C4(CO)CC4)cc3F)cn2C1=O)(C(=O)NO)S(C)(=O)=O.

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

The InChIKey is JBMXFSJHNHJAMZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H26FN3O6S/c1-23(21(30)26-32,35(2,33)34)9-10-27-14-19-11-16(13-28(19)22(27)31)3-4-17-5-6-18(12-20(17)25)24(15-29)7-8-24/h5-6,11-13,29,32H,7-10,14-15H2,1-2H3,(H,26,30)/t23-/m1/s1.

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

(2R)-4-[6-[2-[2-fluoro-4-[1-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 503.55 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[6-[2-[2-fluoro-4-[1-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 129021551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).