3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid

C17H16F3N3O4 — CID 146218924

IUPAC3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid
SMILESO=C(O)CCOCC1c2ccccc2CN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C17H16F3N3O4/c18-17(19,20)15-12(7-21-22-16(15)26)23-8-10-3-1-2-4-11(10)13(23)9-27-6-5-14(24)25/h1-4,7,13H,5-6,8-9H2,(H,22,26)(H,24,25)
InChIKeyGLWRGNYIMNESRD-UHFFFAOYSA-N
MW383.33 g/mol
LogP2.34
Rot. Bonds6

About 3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid

3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid (PubChem CID 146218924) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is 3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid
PubChem CID146218924
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC Name3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid
SMILESO=C(O)CCOCC1c2ccccc2CN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C17H16F3N3O4/c18-17(19,20)15-12(7-21-22-16(15)26)23-8-10-3-1-2-4-11(10)13(23)9-27-6-5-14(24)25/h1-4,7,13H,5-6,8-9H2,(H,22,26)(H,24,25)
InChIKeyGLWRGNYIMNESRD-UHFFFAOYSA-N
XLogP2.34
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid (CID 146218924) is 3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid is O=C(O)CCOCC1c2ccccc2CN1c1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid?
The InChIKey is GLWRGNYIMNESRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c18-17(19,20)15-12(7-21-22-16(15)26)23-8-10-3-1-2-4-11(10)13(23)9-27-6-5-14(24)25/h1-4,7,13H,5-6,8-9H2,(H,22,26)(H,24,25).
What are the key properties of 3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid?
3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid has a molecular weight of 383.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoic acid is sourced from PubChem (CID 146218924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).