3-[(3-ethylsulfonylpyrrolidin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide

C23H27FN4O4S — CID 143197158

IUPAC3-[(3-ethylsulfonylpyrrolidin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide
SMILESCCS(=O)(=O)C1CCN(Cc2cn(Cc3ccc(F)cc3)c3cnc(C(=O)N(C)O)cc23)C1
InChIInChI=1S/C23H27FN4O4S/c1-3-33(31,32)19-8-9-27(15-19)13-17-14-28(12-16-4-6-18(24)7-5-16)22-11-25-21(10-20(17)22)23(29)26(2)30/h4-7,10-11,14,19,30H,3,8-9,12-13,15H2,1-2H3
InChIKeyHZQLQTXKFGRRHI-UHFFFAOYSA-N
MW474.56 g/mol
LogP2.69
Rot. Bonds7

About 3-[(3-ethylsulfonylpyrrolidin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide

3-[(3-ethylsulfonylpyrrolidin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide (PubChem CID 143197158) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-[(3-ethylsulfonylpyrrolidin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[(3-ethylsulfonylpyrrolidin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide
PubChem CID143197158
Molecular FormulaC23H27FN4O4S
Molecular Weight474.56 g/mol
Exact Mass474.17
IUPAC Name3-[(3-ethylsulfonylpyrrolidin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide
SMILESCCS(=O)(=O)C1CCN(Cc2cn(Cc3ccc(F)cc3)c3cnc(C(=O)N(C)O)cc23)C1
InChIInChI=1S/C23H27FN4O4S/c1-3-33(31,32)19-8-9-27(15-19)13-17-14-28(12-16-4-6-18(24)7-5-16)22-11-25-21(10-20(17)22)23(29)26(2)30/h4-7,10-11,14,19,30H,3,8-9,12-13,15H2,1-2H3
InChIKeyHZQLQTXKFGRRHI-UHFFFAOYSA-N
XLogP2.69
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.69
H-Bond Donors ≤ 51
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 3-[(3-ethylsulfonylpyrrolidin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[(3-ethylsulfonylpyrrolidin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide (CID 143197158) is 3-[(3-ethylsulfonylpyrrolidin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[(3-ethylsulfonylpyrrolidin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[(3-ethylsulfonylpyrrolidin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide is CCS(=O)(=O)C1CCN(Cc2cn(Cc3ccc(F)cc3)c3cnc(C(=O)N(C)O)cc23)C1.
What is the InChIKey of 3-[(3-ethylsulfonylpyrrolidin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
The InChIKey is HZQLQTXKFGRRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c1-3-33(31,32)19-8-9-27(15-19)13-17-14-28(12-16-4-6-18(24)7-5-16)22-11-25-21(10-20(17)22)23(29)26(2)30/h4-7,10-11,14,19,30H,3,8-9,12-13,15H2,1-2H3.
What are the key properties of 3-[(3-ethylsulfonylpyrrolidin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
3-[(3-ethylsulfonylpyrrolidin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylsulfonylpyrrolidin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrrolo[2,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 143197158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).