N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-(1-methylpyrazol-4-yl)ethynyl]benzamide

C20H22F2N6O4 — CID 130347629

About N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-(1-methylpyrazol-4-yl)ethynyl]benzamide

N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-(1-methylpyrazol-4-yl)ethynyl]benzamide (PubChem CID 130347629) has the molecular formula C20H22F2N6O4 and a molecular weight of 448.43 g/mol. Its IUPAC name is N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-(1-methylpyrazol-4-yl)ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-(1-methylpyrazol-4-yl)ethynyl]benzamide
• PubChem CID: 130347629
• Molecular Formula: C20H22F2N6O4
• Molecular Weight: 448.43 g/mol
• Exact Mass: 448.17
• IUPAC Name: N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-(1-methylpyrazol-4-yl)ethynyl]benzamide
• SMILES: CNC(=O)NC(C)(C(F)F)[C@H](NC(=O)c1ccc(C#Cc2cnn(C)c2)cc1)C(=O)NO
• InChI: InChI=1S/C20H22F2N6O4/c1-20(18(21)22,26-19(31)23-2)15(17(30)27-32)25-16(29)14-8-6-12(7-9-14)4-5-13-10-24-28(3)11-13/h6-11,15,18,32H,1-3H3,(H,25,29)(H,27,30)(H2,23,26,31)/t15-,20?/m1/s1
• InChIKey: ALCZTUGQAHTQTB-IWPPFLRJSA-N
• XLogP: 0.38
• TPSA: 137.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.43
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-(1-methylpyrazol-4-yl)ethynyl]benzamide?

The IUPAC name of N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-(1-methylpyrazol-4-yl)ethynyl]benzamide (CID 130347629) is N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-(1-methylpyrazol-4-yl)ethynyl]benzamide.

What is the SMILES notation for N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-(1-methylpyrazol-4-yl)ethynyl]benzamide?

The canonical SMILES for N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-(1-methylpyrazol-4-yl)ethynyl]benzamide is CNC(=O)NC(C)(C(F)F)[C@H](NC(=O)c1ccc(C#Cc2cnn(C)c2)cc1)C(=O)NO.

What is the InChIKey of N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-(1-methylpyrazol-4-yl)ethynyl]benzamide?

The InChIKey is ALCZTUGQAHTQTB-IWPPFLRJSA-N. The full InChI is InChI=1S/C20H22F2N6O4/c1-20(18(21)22,26-19(31)23-2)15(17(30)27-32)25-16(29)14-8-6-12(7-9-14)4-5-13-10-24-28(3)11-13/h6-11,15,18,32H,1-3H3,(H,25,29)(H,27,30)(H2,23,26,31)/t15-,20?/m1/s1.

What are the key properties of N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-(1-methylpyrazol-4-yl)ethynyl]benzamide?

N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-(1-methylpyrazol-4-yl)ethynyl]benzamide has a molecular weight of 448.43 g/mol, XLogP of 0.38, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4,4-difluoro-1-(hydroxyamino)-3-methyl-3-(methylcarbamoylamino)-1-oxobutan-2-yl]-4-[2-(1-methylpyrazol-4-yl)ethynyl]benzamide is sourced from PubChem (CID 130347629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).