2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate

C47H54F10N12O9Si — CID 158236837

About 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate

2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate (PubChem CID 158236837) has the molecular formula C47H54F10N12O9Si and a molecular weight of 1149.09 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate
• PubChem CID: 158236837
• Molecular Formula: C47H54F10N12O9Si
• Molecular Weight: 1149.09 g/mol
• Exact Mass: 1148.37
• IUPAC Name: 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate
• SMILES: COC(=O)C(C)(C)COc1cc(C)c(-c2cnc(-c3nc(OCC(F)(F)C(F)(F)F)n(COCC[Si](C)(C)C)n3)nc2)cn1.Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2nc(OCC(F)(F)C(F)(F)F)n[nH]2)nc1
• InChI: InChI=1S/C27H35F5N6O5Si.C20H19F5N6O4/c1-17-10-20(42-14-25(2,3)23(39)40-4)33-13-19(17)18-11-34-21(35-12-18)22-36-24(43-15-26(28,29)27(30,31)32)38(37-22)16-41-8-9-44(5,6)7;1-10-4-13(34-8-18(2,3)16(32)33)26-7-12(10)11-5-27-14(28-6-11)15-29-17(31-30-15)35-9-19(21,22)20(23,24)25/h10-13H,8-9,14-16H2,1-7H3;4-7H,8-9H2,1-3H3,(H,32,33)(H,29,30,31)
• InChIKey: GFBIHWNKYDROHV-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 259.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.09
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate?

The IUPAC name of 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate (CID 158236837) is 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate.

What is the SMILES notation for 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate?

The canonical SMILES for 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate is COC(=O)C(C)(C)COc1cc(C)c(-c2cnc(-c3nc(OCC(F)(F)C(F)(F)F)n(COCC[Si](C)(C)C)n3)nc2)cn1.Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2nc(OCC(F)(F)C(F)(F)F)n[nH]2)nc1.

What is the InChIKey of 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate?

The InChIKey is GFBIHWNKYDROHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F5N6O5Si.C20H19F5N6O4/c1-17-10-20(42-14-25(2,3)23(39)40-4)33-13-19(17)18-11-34-21(35-12-18)22-36-24(43-15-26(28,29)27(30,31)32)38(37-22)16-41-8-9-44(5,6)7;1-10-4-13(34-8-18(2,3)16(32)33)26-7-12(10)11-5-27-14(28-6-11)15-29-17(31-30-15)35-9-19(21,22)20(23,24)25/h10-13H,8-9,14-16H2,1-7H3;4-7H,8-9H2,1-3H3,(H,32,33)(H,29,30,31).

What are the key properties of 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate?

2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate has a molecular weight of 1149.09 g/mol, XLogP of 9.27, 23 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[[4-methyl-5-[2-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 158236837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).