methyl 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]butoxy]propanoate

C19H32F3N3O6Si — CID 153446858

IUPACmethyl 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]butoxy]propanoate
SMILESCOC(=O)CCOC[C@@H](Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F)[C@H](C)O
InChIInChI=1S/C19H32F3N3O6Si/c1-13(26)15(11-30-7-6-16(27)29-2)24-14-10-23-25(12-31-8-9-32(3,4)5)18(28)17(14)19(20,21)22/h10,13,15,24,26H,6-9,11-12H2,1-5H3/t13-,15+/m0/s1
InChIKeyOGAOGBXJLVSAPS-DZGCQCFKSA-N
MW483.56 g/mol
LogP2.32
Rot. Bonds13

About methyl 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]butoxy]propanoate

methyl 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]butoxy]propanoate (PubChem CID 153446858) has the molecular formula C19H32F3N3O6Si and a molecular weight of 483.56 g/mol. Its IUPAC name is methyl 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]butoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]butoxy]propanoate
PubChem CID153446858
Molecular FormulaC19H32F3N3O6Si
Molecular Weight483.56 g/mol
Exact Mass483.20
IUPAC Namemethyl 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]butoxy]propanoate
SMILESCOC(=O)CCOC[C@@H](Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F)[C@H](C)O
InChIInChI=1S/C19H32F3N3O6Si/c1-13(26)15(11-30-7-6-16(27)29-2)24-14-10-23-25(12-31-8-9-32(3,4)5)18(28)17(14)19(20,21)22/h10,13,15,24,26H,6-9,11-12H2,1-5H3/t13-,15+/m0/s1
InChIKeyOGAOGBXJLVSAPS-DZGCQCFKSA-N
XLogP2.32
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]butoxy]propanoate with MolForge

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Related Compounds

2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid
CID 164854732
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
methyl 3-[[1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoate
CID 153446806
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
3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid
CID 146218813
methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate
CID 146219517
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
5-[[(2S)-1-[4-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-1-pyridinyl]propan-2-yl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 167472254
ethyl 2-[[(1R,2R)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclopropyl]methoxy]acetate
CID 175394482

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]butoxy]propanoate?
The IUPAC name of methyl 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]butoxy]propanoate (CID 153446858) is methyl 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]butoxy]propanoate.
What is the SMILES notation for methyl 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]butoxy]propanoate?
The canonical SMILES for methyl 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]butoxy]propanoate is COC(=O)CCOC[C@@H](Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F)[C@H](C)O.
What is the InChIKey of methyl 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]butoxy]propanoate?
The InChIKey is OGAOGBXJLVSAPS-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H32F3N3O6Si/c1-13(26)15(11-30-7-6-16(27)29-2)24-14-10-23-25(12-31-8-9-32(3,4)5)18(28)17(14)19(20,21)22/h10,13,15,24,26H,6-9,11-12H2,1-5H3/t13-,15+/m0/s1.
What are the key properties of methyl 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]butoxy]propanoate?
methyl 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]butoxy]propanoate has a molecular weight of 483.56 g/mol, XLogP of 2.32, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]butoxy]propanoate is sourced from PubChem (CID 153446858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).