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

C14H18F3N3O5 — CID 146218071

IUPAC3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]oxyethoxy]propanoic acid
SMILESO=C(O)CCOCCOC1CCN(c2cn[nH]c(=O)c2C(F)(F)F)C1
InChIInChI=1S/C14H18F3N3O5/c15-14(16,17)12-10(7-18-19-13(12)23)20-3-1-9(8-20)25-6-5-24-4-2-11(21)22/h7,9H,1-6,8H2,(H,19,23)(H,21,22)
InChIKeyZCYSFOLDIHTZQD-UHFFFAOYSA-N
MW365.31 g/mol
LogP0.88
Rot. Bonds8

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

3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]oxyethoxy]propanoic acid (PubChem CID 146218071) has the molecular formula C14H18F3N3O5 and a molecular weight of 365.31 g/mol. Its IUPAC name is 3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]oxyethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]oxyethoxy]propanoic acid
PubChem CID146218071
Molecular FormulaC14H18F3N3O5
Molecular Weight365.31 g/mol
Exact Mass365.12
IUPAC Name3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]oxyethoxy]propanoic acid
SMILESO=C(O)CCOCCOC1CCN(c2cn[nH]c(=O)c2C(F)(F)F)C1
InChIInChI=1S/C14H18F3N3O5/c15-14(16,17)12-10(7-18-19-13(12)23)20-3-1-9(8-20)25-6-5-24-4-2-11(21)22/h7,9H,1-6,8H2,(H,19,23)(H,21,22)
InChIKeyZCYSFOLDIHTZQD-UHFFFAOYSA-N
XLogP0.88
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 50.88
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]pyrrolidin-3-yl]oxyethoxy]propanoic acid?
The IUPAC name of 3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]oxyethoxy]propanoic acid (CID 146218071) is 3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]oxyethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]oxyethoxy]propanoic acid?
The canonical SMILES for 3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]oxyethoxy]propanoic acid is O=C(O)CCOCCOC1CCN(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]pyrrolidin-3-yl]oxyethoxy]propanoic acid?
The InChIKey is ZCYSFOLDIHTZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O5/c15-14(16,17)12-10(7-18-19-13(12)23)20-3-1-9(8-20)25-6-5-24-4-2-11(21)22/h7,9H,1-6,8H2,(H,19,23)(H,21,22).
What are the key properties of 3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]oxyethoxy]propanoic acid?
3-[2-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-3-yl]oxyethoxy]propanoic acid has a molecular weight of 365.31 g/mol, XLogP of 0.88, 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]pyrrolidin-3-yl]oxyethoxy]propanoic acid is sourced from PubChem (CID 146218071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).