3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H18FN7O3 — CID 167934407

IUPAC3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-n4cc(-c5cnn(CCF)c5)nn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C20H18FN7O3/c21-5-6-26-9-13(8-22-26)16-11-28(25-24-16)14-1-2-15-12(7-14)10-27(20(15)31)17-3-4-18(29)23-19(17)30/h1-2,7-9,11,17H,3-6,10H2,(H,23,29,30)
InChIKeyMWZYFTAWOFKMGG-UHFFFAOYSA-N
MW423.41 g/mol
LogP0.86
Rot. Bonds5

About 3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167934407) has the molecular formula C20H18FN7O3 and a molecular weight of 423.41 g/mol. Its IUPAC name is 3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167934407
Molecular FormulaC20H18FN7O3
Molecular Weight423.41 g/mol
Exact Mass423.15
IUPAC Name3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-n4cc(-c5cnn(CCF)c5)nn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C20H18FN7O3/c21-5-6-26-9-13(8-22-26)16-11-28(25-24-16)14-1-2-15-12(7-14)10-27(20(15)31)17-3-4-18(29)23-19(17)30/h1-2,7-9,11,17H,3-6,10H2,(H,23,29,30)
InChIKeyMWZYFTAWOFKMGG-UHFFFAOYSA-N
XLogP0.86
TPSA115.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyrazol-1-yl]acetate
CID 176972047
3-[6-[4-(2-amino-5-fluorophenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166422852
3-[6-[4-(3-chloro-4-methylphenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167948377
methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate
CID 167908357
3-[6-[4-(4,6-dimethoxypyrimidin-2-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167751325
3-[6-[4-[(1-methylpyrazol-4-yl)oxymethyl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167828580
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate
CID 167749714
3-[6-[4-(4-chloro-3-methoxyphenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167791543
3-[6-[4-(5-hydroxypentyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167866399
3-[6-[4-(1-methylpiperidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167947567
3-[6-[4-(1-methylpyrrolidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167783168
3-[6-[4-(2-hydroxypropyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167791176

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167934407) is 3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-n4cc(-c5cnn(CCF)c5)nn4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MWZYFTAWOFKMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O3/c21-5-6-26-9-13(8-22-26)16-11-28(25-24-16)14-1-2-15-12(7-14)10-27(20(15)31)17-3-4-18(29)23-19(17)30/h1-2,7-9,11,17H,3-6,10H2,(H,23,29,30).
What are the key properties of 3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 423.41 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[1-(2-fluoroethyl)pyrazol-4-yl]triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167934407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).