3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]benzamide

C23H26N4O3 — CID 71540615

About 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]benzamide

3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]benzamide (PubChem CID 71540615) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]benzamide.

Molecular Properties

• Compound Name: 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]benzamide
• PubChem CID: 71540615
• Molecular Formula: C23H26N4O3
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.20
• IUPAC Name: 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]benzamide
• SMILES: COC[C@H](C)Oc1cc(/C=C/c2cccc(C)n2)cc(C(=O)Nc2ccn(C)n2)c1
• InChI: InChI=1S/C23H26N4O3/c1-16-6-5-7-20(24-16)9-8-18-12-19(14-21(13-18)30-17(2)15-29-4)23(28)25-22-10-11-27(3)26-22/h5-14,17H,15H2,1-4H3,(H,25,26,28)/b9-8+/t17-/m0/s1
• InChIKey: IUNHPCZTJOPKRL-IJDCCNJMSA-N
• XLogP: 3.96
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]benzamide?

The IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]benzamide (CID 71540615) is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]benzamide.

What is the SMILES notation for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]benzamide?

The canonical SMILES for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]benzamide is COC[C@H](C)Oc1cc(/C=C/c2cccc(C)n2)cc(C(=O)Nc2ccn(C)n2)c1.

What is the InChIKey of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]benzamide?

The InChIKey is IUNHPCZTJOPKRL-IJDCCNJMSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-16-6-5-7-20(24-16)9-8-18-12-19(14-21(13-18)30-17(2)15-29-4)23(28)25-22-10-11-27(3)26-22/h5-14,17H,15H2,1-4H3,(H,25,26,28)/b9-8+/t17-/m0/s1.

What are the key properties of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]benzamide?

3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]benzamide has a molecular weight of 406.49 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]benzamide is sourced from PubChem (CID 71540615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).