5-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one

C16H26F3N3O3Si — CID 151148174

IUPAC5-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
SMILESC[Si](C)(C)CCOCn1ncc(N[C@H](CO)C2CC2)c(C(F)(F)F)c1=O
InChIInChI=1S/C16H26F3N3O3Si/c1-26(2,3)7-6-25-10-22-15(24)14(16(17,18)19)12(8-20-22)21-13(9-23)11-4-5-11/h8,11,13,21,23H,4-7,9-10H2,1-3H3/t13-/m1/s1
InChIKeyMXQMSLDAVSDEOK-CYBMUJFWSA-N
MW393.48 g/mol
LogP2.76
Rot. Bonds9

About 5-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one

5-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one (PubChem CID 151148174) has the molecular formula C16H26F3N3O3Si and a molecular weight of 393.48 g/mol. Its IUPAC name is 5-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
PubChem CID151148174
Molecular FormulaC16H26F3N3O3Si
Molecular Weight393.48 g/mol
Exact Mass393.17
IUPAC Name5-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
SMILESC[Si](C)(C)CCOCn1ncc(N[C@H](CO)C2CC2)c(C(F)(F)F)c1=O
InChIInChI=1S/C16H26F3N3O3Si/c1-26(2,3)7-6-25-10-22-15(24)14(16(17,18)19)12(8-20-22)21-13(9-23)11-4-5-11/h8,11,13,21,23H,4-7,9-10H2,1-3H3/t13-/m1/s1
InChIKeyMXQMSLDAVSDEOK-CYBMUJFWSA-N
XLogP2.76
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
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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Related Compounds

2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid
CID 164854732
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
ethyl 2-[[(1R,2R)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclopropyl]methoxy]acetate
CID 175394482
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
5-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 151432991
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
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
6-bromo-7-fluoro-2-[[(1R,2R)-2-[(1S)-1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl]cyclopropyl]methyl]isoquinolin-1-one
CID 169119282
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-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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one?
The IUPAC name of 5-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one (CID 151148174) is 5-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one.
What is the SMILES notation for 5-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one?
The canonical SMILES for 5-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one is C[Si](C)(C)CCOCn1ncc(N[C@H](CO)C2CC2)c(C(F)(F)F)c1=O.
What is the InChIKey of 5-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one?
The InChIKey is MXQMSLDAVSDEOK-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26F3N3O3Si/c1-26(2,3)7-6-25-10-22-15(24)14(16(17,18)19)12(8-20-22)21-13(9-23)11-4-5-11/h8,11,13,21,23H,4-7,9-10H2,1-3H3/t13-/m1/s1.
What are the key properties of 5-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one?
5-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one has a molecular weight of 393.48 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-cyclopropyl-2-hydroxyethyl]amino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one is sourced from PubChem (CID 151148174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).