3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

C20H17F3N4O6 — CID 167764254

IUPAC3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16N4O4.C2HF3O2/c1-26-16-7-4-13(20-21-16)10-2-3-12-11(8-10)9-22(18(12)25)14-5-6-15(23)19-17(14)24;3-2(4,5)1(6)7/h2-4,7-8,14H,5-6,9H2,1H3,(H,19,23,24);(H,6,7)
InChIKeyNUEIFTVDRQGOEF-UHFFFAOYSA-N
MW466.37 g/mol
LogP1.55
Rot. Bonds3

About 3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 167764254) has the molecular formula C20H17F3N4O6 and a molecular weight of 466.37 g/mol. Its IUPAC name is 3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID167764254
Molecular FormulaC20H17F3N4O6
Molecular Weight466.37 g/mol
Exact Mass466.11
IUPAC Name3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16N4O4.C2HF3O2/c1-26-16-7-4-13(20-21-16)10-2-3-12-11(8-10)9-22(18(12)25)14-5-6-15(23)19-17(14)24;3-2(4,5)1(6)7/h2-4,7-8,14H,5-6,9H2,1H3,(H,19,23,24);(H,6,7)
InChIKeyNUEIFTVDRQGOEF-UHFFFAOYSA-N
XLogP1.55
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(5-methyl-1H-pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723744
methyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate
CID 167906136
methyl 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,2-oxazol-5-yl]acetate
CID 177241489
3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethoxy]propanoic acid;2,2,2-trifluoroacetic acid
CID 175703596
3-[6-[5-(3-methoxyphenyl)-1-(trifluoromethyl)triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241040
3-[3-oxo-6-(4-piperidin-4-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 167839060
(3S)-3-[6-[1-(difluoromethyl)-5-phenylpyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241035
3-[6-(6-ethoxypyrazin-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167854838
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl trifluoromethanesulfonate
CID 168872676
2-(2,6-dioxopiperidin-3-yl)-1-oxo-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-3H-isoindole-5-carboxamide
CID 155338795
3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241101
3-[6-[5-(1,1-difluoroethyl)-1-phenyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241479

Frequently Asked Questions

What is the IUPAC name of 3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 167764254) is 3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is NUEIFTVDRQGOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4.C2HF3O2/c1-26-16-7-4-13(20-21-16)10-2-3-12-11(8-10)9-22(18(12)25)14-5-6-15(23)19-17(14)24;3-2(4,5)1(6)7/h2-4,7-8,14H,5-6,9H2,1H3,(H,19,23,24);(H,6,7).
What are the key properties of 3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 466.37 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(6-methoxypyridazin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167764254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).