5-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid

C20H28F3N3O3Si — CID 67230247

IUPAC5-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc(C(=O)O)c2cc(N3CCC(CC(F)(F)F)C3)ccc21
InChIInChI=1S/C20H28F3N3O3Si/c1-30(2,3)9-8-29-13-26-17-5-4-15(10-16(17)18(24-26)19(27)28)25-7-6-14(12-25)11-20(21,22)23/h4-5,10,14H,6-9,11-13H2,1-3H3,(H,27,28)
InChIKeyNZYRNTIEGKFOGS-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.83
Rot. Bonds8

About 5-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid

5-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid (PubChem CID 67230247) has the molecular formula C20H28F3N3O3Si and a molecular weight of 443.54 g/mol. Its IUPAC name is 5-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid
PubChem CID67230247
Molecular FormulaC20H28F3N3O3Si
Molecular Weight443.54 g/mol
Exact Mass443.19
IUPAC Name5-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc(C(=O)O)c2cc(N3CCC(CC(F)(F)F)C3)ccc21
InChIInChI=1S/C20H28F3N3O3Si/c1-30(2,3)9-8-29-13-26-17-5-4-15(10-16(17)18(24-26)19(27)28)25-7-6-14(12-25)11-20(21,22)23/h4-5,10,14H,6-9,11-13H2,1-3H3,(H,27,28)
InChIKeyNZYRNTIEGKFOGS-UHFFFAOYSA-N
XLogP4.83
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid?
The IUPAC name of 5-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid (CID 67230247) is 5-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid?
The canonical SMILES for 5-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid is C[Si](C)(C)CCOCn1nc(C(=O)O)c2cc(N3CCC(CC(F)(F)F)C3)ccc21.
What is the InChIKey of 5-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid?
The InChIKey is NZYRNTIEGKFOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O3Si/c1-30(2,3)9-8-29-13-26-17-5-4-15(10-16(17)18(24-26)19(27)28)25-7-6-14(12-25)11-20(21,22)23/h4-5,10,14H,6-9,11-13H2,1-3H3,(H,27,28).
What are the key properties of 5-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid?
5-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid has a molecular weight of 443.54 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid is sourced from PubChem (CID 67230247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).