3-[6-[1-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H19F3N4O4 — CID 171075840

IUPAC3-[6-[1-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccc(-c2c(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cnn2C(F)F)cc1F
InChIInChI=1S/C24H19F3N4O4/c1-35-19-6-3-13(9-17(19)25)21-16(10-28-31(21)24(26)27)12-2-4-15-14(8-12)11-30(23(15)34)18-5-7-20(32)29-22(18)33/h2-4,6,8-10,18,24H,5,7,11H2,1H3,(H,29,32,33)
InChIKeyFNLHUEFHPXPEME-UHFFFAOYSA-N
MW484.43 g/mol
LogP3.52
Rot. Bonds5

About 3-[6-[1-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171075840) has the molecular formula C24H19F3N4O4 and a molecular weight of 484.43 g/mol. Its IUPAC name is 3-[6-[1-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171075840
Molecular FormulaC24H19F3N4O4
Molecular Weight484.43 g/mol
Exact Mass484.14
IUPAC Name3-[6-[1-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccc(-c2c(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cnn2C(F)F)cc1F
InChIInChI=1S/C24H19F3N4O4/c1-35-19-6-3-13(9-17(19)25)21-16(10-28-31(21)24(26)27)12-2-4-15-14(8-12)11-30(23(15)34)18-5-7-20(32)29-22(18)33/h2-4,6,8-10,18,24H,5,7,11H2,1H3,(H,29,32,33)
InChIKeyFNLHUEFHPXPEME-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-(difluoromethyl)-5-(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)-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171075840) is 3-[6-[1-(difluoromethyl)-5-(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)-5-(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)-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccc(-c2c(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cnn2C(F)F)cc1F.
What is the InChIKey of 3-[6-[1-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FNLHUEFHPXPEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O4/c1-35-19-6-3-13(9-17(19)25)21-16(10-28-31(21)24(26)27)12-2-4-15-14(8-12)11-30(23(15)34)18-5-7-20(32)29-22(18)33/h2-4,6,8-10,18,24H,5,7,11H2,1H3,(H,29,32,33).
What are the key properties of 3-[6-[1-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-(difluoromethyl)-5-(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)-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171075840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).