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

C12H16F3N3O4 — CID 146219517

IUPACmethyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate
SMILESCOC(=O)CCOC[C@H](C)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C12H16F3N3O4/c1-7(6-22-4-3-9(19)21-2)17-8-5-16-18-11(20)10(8)12(13,14)15/h5,7H,3-4,6H2,1-2H3,(H2,17,18,20)/t7-/m0/s1
InChIKeyOWGMVTUAXMFMDR-ZETCQYMHSA-N
MW323.27 g/mol
LogP1.17
Rot. Bonds7

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

methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate (PubChem CID 146219517) has the molecular formula C12H16F3N3O4 and a molecular weight of 323.27 g/mol. Its IUPAC name is methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate
PubChem CID146219517
Molecular FormulaC12H16F3N3O4
Molecular Weight323.27 g/mol
Exact Mass323.11
IUPAC Namemethyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate
SMILESCOC(=O)CCOC[C@H](C)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C12H16F3N3O4/c1-7(6-22-4-3-9(19)21-2)17-8-5-16-18-11(20)10(8)12(13,14)15/h5,7H,3-4,6H2,1-2H3,(H2,17,18,20)/t7-/m0/s1
InChIKeyOWGMVTUAXMFMDR-ZETCQYMHSA-N
XLogP1.17
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid
CID 146218813
4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167173452
4-[1-(dichloromethoxy)propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175845860
4-[[(2S)-1-[3-[4-[5-(1,1-difluoroethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146231707
4-[1-[3-[(3aS,6aS)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219210
4-[1-[3-[4-(5-cyclopropylpyrimidin-2-yl)-2,6-dimethylpiperazin-1-yl]-3-oxopropoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167085135
4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219077
4-[[(2S)-1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219283
4-[[(2S)-1-[3-[4-[3-(methoxymethyl)-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170450681
4-[1-[3-oxo-3-[4-[5-[(1S)-1,2,2-trifluorocyclopropyl]pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175434847
4-[1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219249
4-[1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218696

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate?
The IUPAC name of methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate (CID 146219517) is methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate.
What is the SMILES notation for methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate?
The canonical SMILES for methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate is COC(=O)CCOC[C@H](C)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate?
The InChIKey is OWGMVTUAXMFMDR-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16F3N3O4/c1-7(6-22-4-3-9(19)21-2)17-8-5-16-18-11(20)10(8)12(13,14)15/h5,7H,3-4,6H2,1-2H3,(H2,17,18,20)/t7-/m0/s1.
What are the key properties of methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate?
methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate has a molecular weight of 323.27 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoate is sourced from PubChem (CID 146219517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).