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

C19H22FN3O6S — CID 118368826

IUPAC(2R)-4-[6-(2-fluoro-4-methoxyphenyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCOc1ccc(-c2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)c(F)c1
InChIInChI=1S/C19H22FN3O6S/c1-19(17(24)21-26,30(3,27)28)6-7-22-11-13-8-12(10-23(13)18(22)25)15-5-4-14(29-2)9-16(15)20/h4-5,8-10,26H,6-7,11H2,1-3H3,(H,21,24)/t19-/m1/s1
InChIKeyICRQKLIZNPTHKX-LJQANCHMSA-N
MW439.47 g/mol
LogP1.79
Rot. Bonds7

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

(2R)-4-[6-(2-fluoro-4-methoxyphenyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 118368826) has the molecular formula C19H22FN3O6S and a molecular weight of 439.47 g/mol. Its IUPAC name is (2R)-4-[6-(2-fluoro-4-methoxyphenyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-4-[6-(2-fluoro-4-methoxyphenyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID118368826
Molecular FormulaC19H22FN3O6S
Molecular Weight439.47 g/mol
Exact Mass439.12
IUPAC Name(2R)-4-[6-(2-fluoro-4-methoxyphenyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCOc1ccc(-c2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)c(F)c1
InChIInChI=1S/C19H22FN3O6S/c1-19(17(24)21-26,30(3,27)28)6-7-22-11-13-8-12(10-23(13)18(22)25)15-5-4-14(29-2)9-16(15)20/h4-5,8-10,26H,6-7,11H2,1-3H3,(H,21,24)/t19-/m1/s1
InChIKeyICRQKLIZNPTHKX-LJQANCHMSA-N
XLogP1.79
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-(2-fluoro-4-methoxyphenyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-4-[6-(2-fluoro-4-methoxyphenyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 118368826) is (2R)-4-[6-(2-fluoro-4-methoxyphenyl)-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-fluoro-4-methoxyphenyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-4-[6-(2-fluoro-4-methoxyphenyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is COc1ccc(-c2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)c(F)c1.
What is the InChIKey of (2R)-4-[6-(2-fluoro-4-methoxyphenyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is ICRQKLIZNPTHKX-LJQANCHMSA-N. The full InChI is InChI=1S/C19H22FN3O6S/c1-19(17(24)21-26,30(3,27)28)6-7-22-11-13-8-12(10-23(13)18(22)25)15-5-4-14(29-2)9-16(15)20/h4-5,8-10,26H,6-7,11H2,1-3H3,(H,21,24)/t19-/m1/s1.
What are the key properties of (2R)-4-[6-(2-fluoro-4-methoxyphenyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
(2R)-4-[6-(2-fluoro-4-methoxyphenyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 439.47 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-(2-fluoro-4-methoxyphenyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 118368826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).