2,2-difluoro-2-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxyacetic acid

C23H30F2N4O5Si — CID 165127799

About 2,2-difluoro-2-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxyacetic acid

2,2-difluoro-2-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxyacetic acid (PubChem CID 165127799) has the molecular formula C23H30F2N4O5Si and a molecular weight of 508.60 g/mol. Its IUPAC name is 2,2-difluoro-2-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2,2-difluoro-2-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxyacetic acid
• PubChem CID: 165127799
• Molecular Formula: C23H30F2N4O5Si
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.20
• IUPAC Name: 2,2-difluoro-2-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxyacetic acid
• SMILES: C[Si](C)(C)CCOCn1cc(-c2nn(C3CCCCO3)c3ccc(OC(F)(F)C(=O)O)cc23)cn1
• InChI: InChI=1S/C23H30F2N4O5Si/c1-35(2,3)11-10-32-15-28-14-16(13-26-28)21-18-12-17(34-23(24,25)22(30)31)7-8-19(18)29(27-21)20-6-4-5-9-33-20/h7-8,12-14,20H,4-6,9-11,15H2,1-3H3,(H,30,31)
• InChIKey: VZPSCJNIUXHLDP-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 100.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2,2-difluoro-2-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxyacetic acid?

The IUPAC name of 2,2-difluoro-2-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxyacetic acid (CID 165127799) is 2,2-difluoro-2-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxyacetic acid.

What is the SMILES notation for 2,2-difluoro-2-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxyacetic acid?

The canonical SMILES for 2,2-difluoro-2-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxyacetic acid is C[Si](C)(C)CCOCn1cc(-c2nn(C3CCCCO3)c3ccc(OC(F)(F)C(=O)O)cc23)cn1.

What is the InChIKey of 2,2-difluoro-2-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxyacetic acid?

The InChIKey is VZPSCJNIUXHLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O5Si/c1-35(2,3)11-10-32-15-28-14-16(13-26-28)21-18-12-17(34-23(24,25)22(30)31)7-8-19(18)29(27-21)20-6-4-5-9-33-20/h7-8,12-14,20H,4-6,9-11,15H2,1-3H3,(H,30,31).

What are the key properties of 2,2-difluoro-2-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxyacetic acid?

2,2-difluoro-2-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxyacetic acid has a molecular weight of 508.60 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-2-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxyacetic acid is sourced from PubChem (CID 165127799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).