ethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate

C21H26F3N3O6 — CID 164854862

IUPACethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate
SMILESCCOC(=O)[C@H](O)COC[C@H](C)Nc1cnn(Cc2ccc(OC)cc2)c(=O)c1C(F)(F)F
InChIInChI=1S/C21H26F3N3O6/c1-4-33-20(30)17(28)12-32-11-13(2)26-16-9-25-27(19(29)18(16)21(22,23)24)10-14-5-7-15(31-3)8-6-14/h5-9,13,17,26,28H,4,10-12H2,1-3H3/t13-,17+/m0/s1
InChIKeyZKOOOWOHOZDRBT-SUMWQHHRSA-N
MW473.45 g/mol
LogP2.06
Rot. Bonds11

About ethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate

ethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate (PubChem CID 164854862) has the molecular formula C21H26F3N3O6 and a molecular weight of 473.45 g/mol. Its IUPAC name is ethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate
PubChem CID164854862
Molecular FormulaC21H26F3N3O6
Molecular Weight473.45 g/mol
Exact Mass473.18
IUPAC Nameethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate
SMILESCCOC(=O)[C@H](O)COC[C@H](C)Nc1cnn(Cc2ccc(OC)cc2)c(=O)c1C(F)(F)F
InChIInChI=1S/C21H26F3N3O6/c1-4-33-20(30)17(28)12-32-11-13(2)26-16-9-25-27(19(29)18(16)21(22,23)24)10-14-5-7-15(31-3)8-6-14/h5-9,13,17,26,28H,4,10-12H2,1-3H3/t13-,17+/m0/s1
InChIKeyZKOOOWOHOZDRBT-SUMWQHHRSA-N
XLogP2.06
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate?
The IUPAC name of ethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate (CID 164854862) is ethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate is CCOC(=O)[C@H](O)COC[C@H](C)Nc1cnn(Cc2ccc(OC)cc2)c(=O)c1C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate?
The InChIKey is ZKOOOWOHOZDRBT-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H26F3N3O6/c1-4-33-20(30)17(28)12-32-11-13(2)26-16-9-25-27(19(29)18(16)21(22,23)24)10-14-5-7-15(31-3)8-6-14/h5-9,13,17,26,28H,4,10-12H2,1-3H3/t13-,17+/m0/s1.
What are the key properties of ethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate?
ethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate has a molecular weight of 473.45 g/mol, XLogP of 2.06, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-hydroxy-3-[(2S)-2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxy]propanoate is sourced from PubChem (CID 164854862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).