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

C13H16F3N3O5 — CID 146219539

IUPAC3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-3-yl]oxyethoxy]propanoic acid
SMILESO=C(O)CCOCCOC1CN(c2cn[nH]c(=O)c2C(F)(F)F)C1
InChIInChI=1S/C13H16F3N3O5/c14-13(15,16)11-9(5-17-18-12(11)22)19-6-8(7-19)24-4-3-23-2-1-10(20)21/h5,8H,1-4,6-7H2,(H,18,22)(H,20,21)
InChIKeyVFXVVDNNVAGHJQ-UHFFFAOYSA-N
MW351.28 g/mol
LogP0.49
Rot. Bonds8

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

3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-3-yl]oxyethoxy]propanoic acid (PubChem CID 146219539) has the molecular formula C13H16F3N3O5 and a molecular weight of 351.28 g/mol. Its IUPAC name is 3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-3-yl]oxyethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-3-yl]oxyethoxy]propanoic acid
PubChem CID146219539
Molecular FormulaC13H16F3N3O5
Molecular Weight351.28 g/mol
Exact Mass351.10
IUPAC Name3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-3-yl]oxyethoxy]propanoic acid
SMILESO=C(O)CCOCCOC1CN(c2cn[nH]c(=O)c2C(F)(F)F)C1
InChIInChI=1S/C13H16F3N3O5/c14-13(15,16)11-9(5-17-18-12(11)22)19-6-8(7-19)24-4-3-23-2-1-10(20)21/h5,8H,1-4,6-7H2,(H,18,22)(H,20,21)
InChIKeyVFXVVDNNVAGHJQ-UHFFFAOYSA-N
XLogP0.49
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-3-yl]oxyethoxy]propanoic acid?
The IUPAC name of 3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-3-yl]oxyethoxy]propanoic acid (CID 146219539) is 3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-3-yl]oxyethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-3-yl]oxyethoxy]propanoic acid?
The canonical SMILES for 3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-3-yl]oxyethoxy]propanoic acid is O=C(O)CCOCCOC1CN(c2cn[nH]c(=O)c2C(F)(F)F)C1.
What is the InChIKey of 3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-3-yl]oxyethoxy]propanoic acid?
The InChIKey is VFXVVDNNVAGHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O5/c14-13(15,16)11-9(5-17-18-12(11)22)19-6-8(7-19)24-4-3-23-2-1-10(20)21/h5,8H,1-4,6-7H2,(H,18,22)(H,20,21).
What are the key properties of 3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-3-yl]oxyethoxy]propanoic acid?
3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-3-yl]oxyethoxy]propanoic acid has a molecular weight of 351.28 g/mol, XLogP of 0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-3-yl]oxyethoxy]propanoic acid is sourced from PubChem (CID 146219539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).