3-[2-(3-acetamidophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C25H26N4O4 — CID 142720171

About 3-[2-(3-acetamidophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-[2-(3-acetamidophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 142720171) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-[2-(3-acetamidophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-[2-(3-acetamidophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
• PubChem CID: 142720171
• Molecular Formula: C25H26N4O4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.20
• IUPAC Name: 3-[2-(3-acetamidophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
• SMILES: COC[C@H](C)Oc1cc(C#Cc2cccc(NC(C)=O)c2)cc(C(=O)Nc2ccn(C)n2)c1
• InChI: InChI=1S/C25H26N4O4/c1-17(16-32-4)33-23-14-20(9-8-19-6-5-7-22(13-19)26-18(2)30)12-21(15-23)25(31)27-24-10-11-29(3)28-24/h5-7,10-15,17H,16H2,1-4H3,(H,26,30)(H,27,28,31)/t17-/m0/s1
• InChIKey: JEDVRQZVZMKGMB-KRWDZBQOSA-N
• XLogP: 3.44
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-acetamidophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

The IUPAC name of 3-[2-(3-acetamidophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 142720171) is 3-[2-(3-acetamidophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

What is the SMILES notation for 3-[2-(3-acetamidophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

The canonical SMILES for 3-[2-(3-acetamidophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is COC[C@H](C)Oc1cc(C#Cc2cccc(NC(C)=O)c2)cc(C(=O)Nc2ccn(C)n2)c1.

What is the InChIKey of 3-[2-(3-acetamidophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

The InChIKey is JEDVRQZVZMKGMB-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-17(16-32-4)33-23-14-20(9-8-19-6-5-7-22(13-19)26-18(2)30)12-21(15-23)25(31)27-24-10-11-29(3)28-24/h5-7,10-15,17H,16H2,1-4H3,(H,26,30)(H,27,28,31)/t17-/m0/s1.

What are the key properties of 3-[2-(3-acetamidophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?

3-[2-(3-acetamidophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 446.51 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-acetamidophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 142720171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).