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

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Related Compounds

2-[(4-methoxyphenyl)methyl]-5-[1-[[5-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one
CID 175534864
2-hydroxy-3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]propanoic acid
CID 164854732
5-[[(2S)-1-[dideuterio-[4,4-dideuterio-5-[(4-methoxyphenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
CID 170775634
2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]propan-2-ylamino]pyridazin-3-one
CID 146218655
ethyl (2R)-3-[(2S)-2-[(1,5-dimethyl-6-oxopyridazin-4-yl)amino]propoxy]-2-hydroxypropanoate
CID 171587532
2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-5-[1-[[5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]pyridazin-3-one
CID 171612843
2-[(4-methoxyphenyl)methyl]-5-[1-[[7-(5-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one
CID 174228122
5-[[(2S)-1-[(3R)-1-[(3R,4R)-1-(5-cyclopropylpyrimidin-2-yl)-3-hydroxypiperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl]amino]-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
CID 167451914
2-[2-[2-[[1-[(4-methoxyphenyl)methyl]-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]propoxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-5-(trifluoromethyl)pyridine-3-carbonitrile
CID 174228095
2-[(4-methoxyphenyl)methyl]-3-oxo-5-[[(2S)-1-[[5-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyrazol-3-yl]methoxy]propan-2-yl]amino]pyridazine-4-carbonitrile
CID 167201619
5-(dimethylamino)-4-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
CID 174354466
methyl 3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]butoxy]propanoate
CID 153446858

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).