5-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]-3H-pyridine-2,6-dione

C27H23F3N6O4 — CID 163574332

IUPAC5-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]-3H-pyridine-2,6-dione
SMILESO=C1CC=C(N2Cc3c(OCc4ccc(CN5CCn6nc(C(F)(F)F)nc6C5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C27H23F3N6O4/c28-27(29,30)26-31-22-14-34(10-11-36(22)33-26)12-16-4-6-17(7-5-16)15-40-21-3-1-2-18-19(21)13-35(25(18)39)20-8-9-23(37)32-24(20)38/h1-8H,9-15H2,(H,32,37,38)
InChIKeyGCCZIFUJCNSKDX-UHFFFAOYSA-N
MW552.51 g/mol
LogP2.78
Rot. Bonds6

About 5-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]-3H-pyridine-2,6-dione

5-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]-3H-pyridine-2,6-dione (PubChem CID 163574332) has the molecular formula C27H23F3N6O4 and a molecular weight of 552.51 g/mol. Its IUPAC name is 5-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]-3H-pyridine-2,6-dione.

Molecular Properties

Compound Name5-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]-3H-pyridine-2,6-dione
PubChem CID163574332
Molecular FormulaC27H23F3N6O4
Molecular Weight552.51 g/mol
Exact Mass552.17
IUPAC Name5-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]-3H-pyridine-2,6-dione
SMILESO=C1CC=C(N2Cc3c(OCc4ccc(CN5CCn6nc(C(F)(F)F)nc6C5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C27H23F3N6O4/c28-27(29,30)26-31-22-14-34(10-11-36(22)33-26)12-16-4-6-17(7-5-16)15-40-21-3-1-2-18-19(21)13-35(25(18)39)20-8-9-23(37)32-24(20)38/h1-8H,9-15H2,(H,32,37,38)
InChIKeyGCCZIFUJCNSKDX-UHFFFAOYSA-N
XLogP2.78
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]-3H-pyridine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]-3H-pyridine-2,6-dione?
The IUPAC name of 5-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]-3H-pyridine-2,6-dione (CID 163574332) is 5-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]-3H-pyridine-2,6-dione.
What is the SMILES notation for 5-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]-3H-pyridine-2,6-dione?
The canonical SMILES for 5-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]-3H-pyridine-2,6-dione is O=C1CC=C(N2Cc3c(OCc4ccc(CN5CCn6nc(C(F)(F)F)nc6C5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]-3H-pyridine-2,6-dione?
The InChIKey is GCCZIFUJCNSKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O4/c28-27(29,30)26-31-22-14-34(10-11-36(22)33-26)12-16-4-6-17(7-5-16)15-40-21-3-1-2-18-19(21)13-35(25(18)39)20-8-9-23(37)32-24(20)38/h1-8H,9-15H2,(H,32,37,38).
What are the key properties of 5-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]-3H-pyridine-2,6-dione?
5-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]-3H-pyridine-2,6-dione has a molecular weight of 552.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]-3H-pyridine-2,6-dione is sourced from PubChem (CID 163574332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).