N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzamide

C22H21N5O4 — CID 155384665

IUPACN-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzamide
SMILESCC(O)C(NC(=O)c1ccc(C#Cc2ccc(-c3ccnn3C)nc2)cc1)C(=O)NO
InChIInChI=1S/C22H21N5O4/c1-14(28)20(22(30)26-31)25-21(29)17-8-5-15(6-9-17)3-4-16-7-10-18(23-13-16)19-11-12-24-27(19)2/h5-14,20,28,31H,1-2H3,(H,25,29)(H,26,30)
InChIKeyTXRKMDIUMBESFY-UHFFFAOYSA-N
MW419.44 g/mol
LogP0.87
Rot. Bonds5

About N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzamide

N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzamide (PubChem CID 155384665) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzamide
PubChem CID155384665
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC NameN-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzamide
SMILESCC(O)C(NC(=O)c1ccc(C#Cc2ccc(-c3ccnn3C)nc2)cc1)C(=O)NO
InChIInChI=1S/C22H21N5O4/c1-14(28)20(22(30)26-31)25-21(29)17-8-5-15(6-9-17)3-4-16-7-10-18(23-13-16)19-11-12-24-27(19)2/h5-14,20,28,31H,1-2H3,(H,25,29)(H,26,30)
InChIKeyTXRKMDIUMBESFY-UHFFFAOYSA-N
XLogP0.87
TPSA129.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 50.87
H-Bond Donors ≤ 54
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-pyrazin-2-ylethynyl)benzamide
CID 59697748
4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697674
N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(6-piperidin-1-yl-3-pyridinyl)ethynyl]benzamide
CID 87684624
4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene
CID 171510052
4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzaldehyde
CID 139401610
N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[5-(hydroxymethyl)thiophen-2-yl]ethynyl]benzamide
CID 155407311
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide
CID 59417244
N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87684440
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 59417401
4-[2-[4-(anilinomethyl)phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 161308225
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(3-methoxyphenyl)ethynyl]benzamide
CID 59697903
4-[2-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 159026636

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzamide?
The IUPAC name of N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzamide (CID 155384665) is N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzamide.
What is the SMILES notation for N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzamide?
The canonical SMILES for N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzamide is CC(O)C(NC(=O)c1ccc(C#Cc2ccc(-c3ccnn3C)nc2)cc1)C(=O)NO.
What is the InChIKey of N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzamide?
The InChIKey is TXRKMDIUMBESFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-14(28)20(22(30)26-31)25-21(29)17-8-5-15(6-9-17)3-4-16-7-10-18(23-13-16)19-11-12-24-27(19)2/h5-14,20,28,31H,1-2H3,(H,25,29)(H,26,30).
What are the key properties of N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzamide?
N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzamide has a molecular weight of 419.44 g/mol, XLogP of 0.87, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzamide is sourced from PubChem (CID 155384665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).