3-methyl-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methoxy]butanoic acid

C21H34F3N3O5Si — CID 150330028

IUPAC3-methyl-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methoxy]butanoic acid
SMILESCC(COC[C@@H]1CCCN1c1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F)CC(=O)O
InChIInChI=1S/C21H34F3N3O5Si/c1-15(10-18(28)29)12-32-13-16-6-5-7-26(16)17-11-25-27(14-31-8-9-33(2,3)4)20(30)19(17)21(22,23)24/h11,15-16H,5-10,12-14H2,1-4H3,(H,28,29)/t15?,16-/m0/s1
InChIKeyGPLUDPAVAVAUGN-LYKKTTPLSA-N
MW493.60 g/mol
LogP3.67
Rot. Bonds12

About 3-methyl-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methoxy]butanoic acid

3-methyl-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methoxy]butanoic acid (PubChem CID 150330028) has the molecular formula C21H34F3N3O5Si and a molecular weight of 493.60 g/mol. Its IUPAC name is 3-methyl-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methoxy]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methoxy]butanoic acid
PubChem CID150330028
Molecular FormulaC21H34F3N3O5Si
Molecular Weight493.60 g/mol
Exact Mass493.22
IUPAC Name3-methyl-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methoxy]butanoic acid
SMILESCC(COC[C@@H]1CCCN1c1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F)CC(=O)O
InChIInChI=1S/C21H34F3N3O5Si/c1-15(10-18(28)29)12-32-13-16-6-5-7-26(16)17-11-25-27(14-31-8-9-33(2,3)4)20(30)19(17)21(22,23)24/h11,15-16H,5-10,12-14H2,1-4H3,(H,28,29)/t15?,16-/m0/s1
InChIKeyGPLUDPAVAVAUGN-LYKKTTPLSA-N
XLogP3.67
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-methyl-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methoxy]butanoic acid?
The IUPAC name of 3-methyl-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methoxy]butanoic acid (CID 150330028) is 3-methyl-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methoxy]butanoic acid.
What is the SMILES notation for 3-methyl-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methoxy]butanoic acid?
The canonical SMILES for 3-methyl-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methoxy]butanoic acid is CC(COC[C@@H]1CCCN1c1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F)CC(=O)O.
What is the InChIKey of 3-methyl-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methoxy]butanoic acid?
The InChIKey is GPLUDPAVAVAUGN-LYKKTTPLSA-N. The full InChI is InChI=1S/C21H34F3N3O5Si/c1-15(10-18(28)29)12-32-13-16-6-5-7-26(16)17-11-25-27(14-31-8-9-33(2,3)4)20(30)19(17)21(22,23)24/h11,15-16H,5-10,12-14H2,1-4H3,(H,28,29)/t15?,16-/m0/s1.
What are the key properties of 3-methyl-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methoxy]butanoic acid?
3-methyl-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methoxy]butanoic acid has a molecular weight of 493.60 g/mol, XLogP of 3.67, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methoxy]butanoic acid is sourced from PubChem (CID 150330028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).