3-[7-[4-(4-ethynylpyrazol-1-yl)butoxy]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H21FN4O4 — CID 138557032

IUPAC3-[7-[4-(4-ethynylpyrazol-1-yl)butoxy]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC#Cc1cnn(CCCCOc2ccc(F)c3c2CN(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C22H21FN4O4/c1-2-14-11-24-26(12-14)9-3-4-10-31-18-7-5-16(23)20-15(18)13-27(22(20)30)17-6-8-19(28)25-21(17)29/h1,5,7,11-12,17H,3-4,6,8-10,13H2,(H,25,28,29)
InChIKeyXELGSJLNUBIOHM-UHFFFAOYSA-N
MW424.43 g/mol
LogP1.62
Rot. Bonds7

About 3-[7-[4-(4-ethynylpyrazol-1-yl)butoxy]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-(4-ethynylpyrazol-1-yl)butoxy]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 138557032) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is 3-[7-[4-(4-ethynylpyrazol-1-yl)butoxy]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[4-(4-ethynylpyrazol-1-yl)butoxy]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID138557032
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name3-[7-[4-(4-ethynylpyrazol-1-yl)butoxy]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC#Cc1cnn(CCCCOc2ccc(F)c3c2CN(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C22H21FN4O4/c1-2-14-11-24-26(12-14)9-3-4-10-31-18-7-5-16(23)20-15(18)13-27(22(20)30)17-6-8-19(28)25-21(17)29/h1,5,7,11-12,17H,3-4,6,8-10,13H2,(H,25,28,29)
InChIKeyXELGSJLNUBIOHM-UHFFFAOYSA-N
XLogP1.62
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(4-ethynylpyrazol-1-yl)butoxy]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[4-(4-ethynylpyrazol-1-yl)butoxy]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 138557032) is 3-[7-[4-(4-ethynylpyrazol-1-yl)butoxy]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[4-(4-ethynylpyrazol-1-yl)butoxy]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[4-(4-ethynylpyrazol-1-yl)butoxy]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C#Cc1cnn(CCCCOc2ccc(F)c3c2CN(C2CCC(=O)NC2=O)C3=O)c1.
What is the InChIKey of 3-[7-[4-(4-ethynylpyrazol-1-yl)butoxy]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XELGSJLNUBIOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-2-14-11-24-26(12-14)9-3-4-10-31-18-7-5-16(23)20-15(18)13-27(22(20)30)17-6-8-19(28)25-21(17)29/h1,5,7,11-12,17H,3-4,6,8-10,13H2,(H,25,28,29).
What are the key properties of 3-[7-[4-(4-ethynylpyrazol-1-yl)butoxy]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[4-(4-ethynylpyrazol-1-yl)butoxy]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 424.43 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-(4-ethynylpyrazol-1-yl)butoxy]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 138557032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).