2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid

C17H28F3N3O6Si — CID 164854732

IUPAC2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid
SMILESC[C@@H](COCC(O)C(=O)O)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
InChIInChI=1S/C17H28F3N3O6Si/c1-11(8-29-9-13(24)16(26)27)22-12-7-21-23(10-28-5-6-30(2,3)4)15(25)14(12)17(18,19)20/h7,11,13,22,24H,5-6,8-10H2,1-4H3,(H,26,27)/t11-,13?/m0/s1
InChIKeyXWLOEUFFWZDNEX-AMGKYWFPSA-N
MW455.51 g/mol
LogP1.84
Rot. Bonds12

About 2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid

2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid (PubChem CID 164854732) has the molecular formula C17H28F3N3O6Si and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid
PubChem CID164854732
Molecular FormulaC17H28F3N3O6Si
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid
SMILESC[C@@H](COCC(O)C(=O)O)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
InChIInChI=1S/C17H28F3N3O6Si/c1-11(8-29-9-13(24)16(26)27)22-12-7-21-23(10-28-5-6-30(2,3)4)15(25)14(12)17(18,19)20/h7,11,13,22,24H,5-6,8-10H2,1-4H3,(H,26,27)/t11-,13?/m0/s1
InChIKeyXWLOEUFFWZDNEX-AMGKYWFPSA-N
XLogP1.84
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]butoxy]propanoate
CID 153446858
6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid
CID 175531251
5-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 151148174
2-fluoro-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetamide
CID 174218086
5-[1-[(E)-[1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ylidene]amino]oxypropan-2-ylamino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 174227860
2-methyl-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide
CID 174227949
ethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate
CID 164854862
6-bromo-8-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
CID 174054592
2-[1-(6-fluoroquinazolin-2-yl)piperidin-4-yl]-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide
CID 174107555
5-[1-[[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 175531104
5-[1-[2-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-ylamino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 175390362
2-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide
CID 170983027

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid?
The IUPAC name of 2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid (CID 164854732) is 2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid is C[C@@H](COCC(O)C(=O)O)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F.
What is the InChIKey of 2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid?
The InChIKey is XWLOEUFFWZDNEX-AMGKYWFPSA-N. The full InChI is InChI=1S/C17H28F3N3O6Si/c1-11(8-29-9-13(24)16(26)27)22-12-7-21-23(10-28-5-6-30(2,3)4)15(25)14(12)17(18,19)20/h7,11,13,22,24H,5-6,8-10H2,1-4H3,(H,26,27)/t11-,13?/m0/s1.
What are the key properties of 2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid?
2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid has a molecular weight of 455.51 g/mol, XLogP of 1.84, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid is sourced from PubChem (CID 164854732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).