3-[[5-[5-[5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

C28H39N5O5Si — CID 123345295

About 3-[[5-[5-[5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

3-[[5-[5-[5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 123345295) has the molecular formula C28H39N5O5Si and a molecular weight of 553.74 g/mol. Its IUPAC name is 3-[[5-[5-[5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[5-[5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
• PubChem CID: 123345295
• Molecular Formula: C28H39N5O5Si
• Molecular Weight: 553.74 g/mol
• Exact Mass: 553.27
• IUPAC Name: 3-[[5-[5-[5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
• SMILES: Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(OCC3CC3)n(COCC[Si](C)(C)C)n2)cn1
• InChI: InChI=1S/C28H39N5O5Si/c1-19-13-24(38-17-28(2,3)26(34)35)30-15-22(19)23-10-9-21(14-29-23)25-31-27(37-16-20-7-8-20)33(32-25)18-36-11-12-39(4,5)6/h9-10,13-15,20H,7-8,11-12,16-18H2,1-6H3,(H,34,35)
• InChIKey: NWFBSWJTSVYRCC-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.74
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-[5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[[5-[5-[5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 123345295) is 3-[[5-[5-[5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[[5-[5-[5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[[5-[5-[5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1ccc(-c2nc(OCC3CC3)n(COCC[Si](C)(C)C)n2)cn1.

What is the InChIKey of 3-[[5-[5-[5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?

The InChIKey is NWFBSWJTSVYRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O5Si/c1-19-13-24(38-17-28(2,3)26(34)35)30-15-22(19)23-10-9-21(14-29-23)25-31-27(37-16-20-7-8-20)33(32-25)18-36-11-12-39(4,5)6/h9-10,13-15,20H,7-8,11-12,16-18H2,1-6H3,(H,34,35).

What are the key properties of 3-[[5-[5-[5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?

3-[[5-[5-[5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 553.74 g/mol, XLogP of 5.30, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[5-[5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 123345295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).