ethyl 2-[[(1R,2R)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclopropyl]methoxy]acetate

C19H30F3N3O5Si — CID 175394482

IUPACethyl 2-[[(1R,2R)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclopropyl]methoxy]acetate
SMILESCCOC(=O)COC[C@@H]1C[C@H]1Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
InChIInChI=1S/C19H30F3N3O5Si/c1-5-30-16(26)11-29-10-13-8-14(13)24-15-9-23-25(12-28-6-7-31(2,3)4)18(27)17(15)19(20,21)22/h9,13-14,24H,5-8,10-12H2,1-4H3/t13-,14+/m0/s1
InChIKeyMGEPCSHMAIYKAM-UONOGXRCSA-N
MW465.55 g/mol
LogP2.95
Rot. Bonds12

About ethyl 2-[[(1R,2R)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclopropyl]methoxy]acetate

ethyl 2-[[(1R,2R)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclopropyl]methoxy]acetate (PubChem CID 175394482) has the molecular formula C19H30F3N3O5Si and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl 2-[[(1R,2R)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclopropyl]methoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1R,2R)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclopropyl]methoxy]acetate
PubChem CID175394482
Molecular FormulaC19H30F3N3O5Si
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Nameethyl 2-[[(1R,2R)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclopropyl]methoxy]acetate
SMILESCCOC(=O)COC[C@@H]1C[C@H]1Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
InChIInChI=1S/C19H30F3N3O5Si/c1-5-30-16(26)11-29-10-13-8-14(13)24-15-9-23-25(12-28-6-7-31(2,3)4)18(27)17(15)19(20,21)22/h9,13-14,24H,5-8,10-12H2,1-4H3/t13-,14+/m0/s1
InChIKeyMGEPCSHMAIYKAM-UONOGXRCSA-N
XLogP2.95
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.95
H-Bond Donors ≤ 51
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

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-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
2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 153446866
ethyl 2-[4-oxo-3-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-1-yl]propanoate
CID 165392685
5-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 151432991
5-[[5-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]oxolan-2-yl]methylamino]-4-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 151208733
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-[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
methyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoate
CID 150738905
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R,2R)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclopropyl]methoxy]acetate?
The IUPAC name of ethyl 2-[[(1R,2R)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclopropyl]methoxy]acetate (CID 175394482) is ethyl 2-[[(1R,2R)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclopropyl]methoxy]acetate.
What is the SMILES notation for ethyl 2-[[(1R,2R)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclopropyl]methoxy]acetate?
The canonical SMILES for ethyl 2-[[(1R,2R)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclopropyl]methoxy]acetate is CCOC(=O)COC[C@@H]1C[C@H]1Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[[(1R,2R)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclopropyl]methoxy]acetate?
The InChIKey is MGEPCSHMAIYKAM-UONOGXRCSA-N. The full InChI is InChI=1S/C19H30F3N3O5Si/c1-5-30-16(26)11-29-10-13-8-14(13)24-15-9-23-25(12-28-6-7-31(2,3)4)18(27)17(15)19(20,21)22/h9,13-14,24H,5-8,10-12H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of ethyl 2-[[(1R,2R)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclopropyl]methoxy]acetate?
ethyl 2-[[(1R,2R)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclopropyl]methoxy]acetate has a molecular weight of 465.55 g/mol, XLogP of 2.95, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R,2R)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]cyclopropyl]methoxy]acetate is sourced from PubChem (CID 175394482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).