3-[6-[3-[5-(difluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H16F2N4O4 — CID 177241369

IUPAC3-[6-[3-[5-(difluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4cc(-c5ccc(C(F)F)cn5)no4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H16F2N4O4/c23-20(24)12-2-4-15(25-9-12)16-8-18(32-27-16)11-1-3-14-13(7-11)10-28(22(14)31)17-5-6-19(29)26-21(17)30/h1-4,7-9,17,20H,5-6,10H2,(H,26,29,30)
InChIKeyLSPYQQUSIOWKIK-UHFFFAOYSA-N
MW438.39 g/mol
LogP3.10
Rot. Bonds4

About 3-[6-[3-[5-(difluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[5-(difluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177241369) has the molecular formula C22H16F2N4O4 and a molecular weight of 438.39 g/mol. Its IUPAC name is 3-[6-[3-[5-(difluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[3-[5-(difluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177241369
Molecular FormulaC22H16F2N4O4
Molecular Weight438.39 g/mol
Exact Mass438.11
IUPAC Name3-[6-[3-[5-(difluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4cc(-c5ccc(C(F)F)cn5)no4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H16F2N4O4/c23-20(24)12-2-4-15(25-9-12)16-8-18(32-27-16)11-1-3-14-13(7-11)10-28(22(14)31)17-5-6-19(29)26-21(17)30/h1-4,7-9,17,20H,5-6,10H2,(H,26,29,30)
InChIKeyLSPYQQUSIOWKIK-UHFFFAOYSA-N
XLogP3.10
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577590
3-[6-[5-[4-(difluoromethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075670
3-[6-(5-benzyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174263331
3-[6-[3-(1-benzylpiperidin-4-yl)-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241429
3-[6-[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177240938
methyl 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,2-oxazol-5-yl]acetate
CID 177241489
3-(6-imidazo[1,2-a]pyrazin-6-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 177241125
3-[6-[1-methyl-5-(4-propan-2-ylphenyl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075168
3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075864
3-[6-(5-methyl-1H-pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723744
(3S)-3-[6-[1-(difluoromethyl)-5-phenylpyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241035
methyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate
CID 167906136

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[5-(difluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[3-[5-(difluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177241369) is 3-[6-[3-[5-(difluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[3-[5-(difluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[3-[5-(difluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4cc(-c5ccc(C(F)F)cn5)no4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[3-[5-(difluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LSPYQQUSIOWKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O4/c23-20(24)12-2-4-15(25-9-12)16-8-18(32-27-16)11-1-3-14-13(7-11)10-28(22(14)31)17-5-6-19(29)26-21(17)30/h1-4,7-9,17,20H,5-6,10H2,(H,26,29,30).
What are the key properties of 3-[6-[3-[5-(difluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[3-[5-(difluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 438.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[5-(difluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177241369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).