3-[6-[1-(difluoromethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H19F3N4O4 — CID 171075147

IUPAC3-[6-[1-(difluoromethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccc(-c2nn(C(F)F)cc2-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1F
InChIInChI=1S/C24H19F3N4O4/c1-35-19-6-3-13(9-17(19)25)21-16(11-31(29-21)24(26)27)12-2-4-15-14(8-12)10-30(23(15)34)18-5-7-20(32)28-22(18)33/h2-4,6,8-9,11,18,24H,5,7,10H2,1H3,(H,28,32,33)
InChIKeyLKSGYBQQEFRPOJ-UHFFFAOYSA-N
MW484.43 g/mol
LogP3.52
Rot. Bonds5

About 3-[6-[1-(difluoromethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-(difluoromethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171075147) has the molecular formula C24H19F3N4O4 and a molecular weight of 484.43 g/mol. Its IUPAC name is 3-[6-[1-(difluoromethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-(difluoromethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171075147
Molecular FormulaC24H19F3N4O4
Molecular Weight484.43 g/mol
Exact Mass484.14
IUPAC Name3-[6-[1-(difluoromethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccc(-c2nn(C(F)F)cc2-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1F
InChIInChI=1S/C24H19F3N4O4/c1-35-19-6-3-13(9-17(19)25)21-16(11-31(29-21)24(26)27)12-2-4-15-14(8-12)10-30(23(15)34)18-5-7-20(32)28-22(18)33/h2-4,6,8-9,11,18,24H,5,7,10H2,1H3,(H,28,32,33)
InChIKeyLKSGYBQQEFRPOJ-UHFFFAOYSA-N
XLogP3.52
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[6-[1-(difluoromethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-(difluoromethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-(difluoromethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171075147) is 3-[6-[1-(difluoromethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-(difluoromethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-(difluoromethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccc(-c2nn(C(F)F)cc2-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1F.
What is the InChIKey of 3-[6-[1-(difluoromethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LKSGYBQQEFRPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O4/c1-35-19-6-3-13(9-17(19)25)21-16(11-31(29-21)24(26)27)12-2-4-15-14(8-12)10-30(23(15)34)18-5-7-20(32)28-22(18)33/h2-4,6,8-9,11,18,24H,5,7,10H2,1H3,(H,28,32,33).
What are the key properties of 3-[6-[1-(difluoromethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-(difluoromethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 484.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-(difluoromethyl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171075147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).