2-[[3-[[3-oxo-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione

C25H15F3N6O5 — CID 58044498

IUPAC2-[[3-[[3-oxo-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)no1
InChIInChI=1S/C25H15F3N6O5/c26-25(27,28)38-16-8-5-14(6-9-16)15-7-10-20-30-34(24(37)32(20)11-15)12-19-29-21(39-31-19)13-33-22(35)17-3-1-2-4-18(17)23(33)36/h1-11H,12-13H2
InChIKeyGECBYKRXMYAANX-UHFFFAOYSA-N
MW536.43 g/mol
LogP3.29
Rot. Bonds6

About 2-[[3-[[3-oxo-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione

2-[[3-[[3-oxo-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione (PubChem CID 58044498) has the molecular formula C25H15F3N6O5 and a molecular weight of 536.43 g/mol. Its IUPAC name is 2-[[3-[[3-oxo-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-[[3-oxo-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
PubChem CID58044498
Molecular FormulaC25H15F3N6O5
Molecular Weight536.43 g/mol
Exact Mass536.11
IUPAC Name2-[[3-[[3-oxo-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)no1
InChIInChI=1S/C25H15F3N6O5/c26-25(27,28)38-16-8-5-14(6-9-16)15-7-10-20-30-34(24(37)32(20)11-15)12-19-29-21(39-31-19)13-33-22(35)17-3-1-2-4-18(17)23(33)36/h1-11H,12-13H2
InChIKeyGECBYKRXMYAANX-UHFFFAOYSA-N
XLogP3.29
TPSA124.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[3-[[3-oxo-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3-oxo-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-[[3-oxo-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione (CID 58044498) is 2-[[3-[[3-oxo-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-[[3-oxo-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-[[3-oxo-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1nc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)no1.
What is the InChIKey of 2-[[3-[[3-oxo-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione?
The InChIKey is GECBYKRXMYAANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N6O5/c26-25(27,28)38-16-8-5-14(6-9-16)15-7-10-20-30-34(24(37)32(20)11-15)12-19-29-21(39-31-19)13-33-22(35)17-3-1-2-4-18(17)23(33)36/h1-11H,12-13H2.
What are the key properties of 2-[[3-[[3-oxo-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione?
2-[[3-[[3-oxo-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione has a molecular weight of 536.43 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[3-oxo-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 58044498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).