3-[1-[(2R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]ethoxy]propanoic acid

C13H16F3N3O4 — CID 167173405

IUPAC3-[1-[(2R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]ethoxy]propanoic acid
SMILESCC(OCCC(=O)O)[C@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C13H16F3N3O4/c1-7(23-5-3-10(20)21)8-2-4-19(8)9-6-17-18-12(22)11(9)13(14,15)16/h6-8H,2-5H2,1H3,(H,18,22)(H,20,21)/t7?,8-/m1/s1
InChIKeyBJBBQYZCIWCJPP-BRFYHDHCSA-N
MW335.28 g/mol
LogP1.25
Rot. Bonds6

About 3-[1-[(2R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]ethoxy]propanoic acid

3-[1-[(2R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]ethoxy]propanoic acid (PubChem CID 167173405) has the molecular formula C13H16F3N3O4 and a molecular weight of 335.28 g/mol. Its IUPAC name is 3-[1-[(2R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]ethoxy]propanoic acid
PubChem CID167173405
Molecular FormulaC13H16F3N3O4
Molecular Weight335.28 g/mol
Exact Mass335.11
IUPAC Name3-[1-[(2R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]ethoxy]propanoic acid
SMILESCC(OCCC(=O)O)[C@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C13H16F3N3O4/c1-7(23-5-3-10(20)21)8-2-4-19(8)9-6-17-18-12(22)11(9)13(14,15)16/h6-8H,2-5H2,1H3,(H,18,22)(H,20,21)/t7?,8-/m1/s1
InChIKeyBJBBQYZCIWCJPP-BRFYHDHCSA-N
XLogP1.25
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]acetic acid
CID 146218550
3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid
CID 146218924
4-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167173463
4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 146218336
3-[(2R,3S)-3-hydroxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]butoxy]propanoic acid
CID 146218813
4-[(2S)-2-(prop-2-ynoxymethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218965
3-[[methyl-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]silyl]methoxy]propanoic acid
CID 174022523
4-[(2S)-2-[[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 163378556
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-pyrrolidin-1-yl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 153358084
6-[4-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219152
6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile
CID 146218800

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]ethoxy]propanoic acid?
The IUPAC name of 3-[1-[(2R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]ethoxy]propanoic acid (CID 167173405) is 3-[1-[(2R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]ethoxy]propanoic acid.
What is the SMILES notation for 3-[1-[(2R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]ethoxy]propanoic acid?
The canonical SMILES for 3-[1-[(2R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]ethoxy]propanoic acid is CC(OCCC(=O)O)[C@H]1CCN1c1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-[1-[(2R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]ethoxy]propanoic acid?
The InChIKey is BJBBQYZCIWCJPP-BRFYHDHCSA-N. The full InChI is InChI=1S/C13H16F3N3O4/c1-7(23-5-3-10(20)21)8-2-4-19(8)9-6-17-18-12(22)11(9)13(14,15)16/h6-8H,2-5H2,1H3,(H,18,22)(H,20,21)/t7?,8-/m1/s1.
What are the key properties of 3-[1-[(2R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]ethoxy]propanoic acid?
3-[1-[(2R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]ethoxy]propanoic acid has a molecular weight of 335.28 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]ethoxy]propanoic acid is sourced from PubChem (CID 167173405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).