5-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one

C17H28F3N3O3Si — CID 151432991

IUPAC5-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
SMILESC[C@H]1C[C@@H](CO)N(c2cnn(COCC[Si](C)(C)C)c(=O)c2C(F)(F)F)C1
InChIInChI=1S/C17H28F3N3O3Si/c1-12-7-13(10-24)22(9-12)14-8-21-23(11-26-5-6-27(2,3)4)16(25)15(14)17(18,19)20/h8,12-13,24H,5-7,9-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyPCWXYEDIUHGXNI-STQMWFEESA-N
MW407.51 g/mol
LogP2.78
Rot. Bonds7

About 5-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one

5-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one (PubChem CID 151432991) has the molecular formula C17H28F3N3O3Si and a molecular weight of 407.51 g/mol. Its IUPAC name is 5-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
PubChem CID151432991
Molecular FormulaC17H28F3N3O3Si
Molecular Weight407.51 g/mol
Exact Mass407.19
IUPAC Name5-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
SMILESC[C@H]1C[C@@H](CO)N(c2cnn(COCC[Si](C)(C)C)c(=O)c2C(F)(F)F)C1
InChIInChI=1S/C17H28F3N3O3Si/c1-12-7-13(10-24)22(9-12)14-8-21-23(11-26-5-6-27(2,3)4)16(25)15(14)17(18,19)20/h8,12-13,24H,5-7,9-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyPCWXYEDIUHGXNI-STQMWFEESA-N
XLogP2.78
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one?
The IUPAC name of 5-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one (CID 151432991) is 5-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one.
What is the SMILES notation for 5-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one?
The canonical SMILES for 5-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one is C[C@H]1C[C@@H](CO)N(c2cnn(COCC[Si](C)(C)C)c(=O)c2C(F)(F)F)C1.
What is the InChIKey of 5-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one?
The InChIKey is PCWXYEDIUHGXNI-STQMWFEESA-N. The full InChI is InChI=1S/C17H28F3N3O3Si/c1-12-7-13(10-24)22(9-12)14-8-21-23(11-26-5-6-27(2,3)4)16(25)15(14)17(18,19)20/h8,12-13,24H,5-7,9-11H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of 5-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one?
5-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one has a molecular weight of 407.51 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one is sourced from PubChem (CID 151432991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).