7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one

C14H10F3N3O3 — CID 66599869

IUPAC7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one
SMILESCc1ccccc1-c1c(O)c2nonc2n(CC(F)(F)F)c1=O
InChIInChI=1S/C14H10F3N3O3/c1-7-4-2-3-5-8(7)9-11(21)10-12(19-23-18-10)20(13(9)22)6-14(15,16)17/h2-5,21H,6H2,1H3
InChIKeyLFVBRMFSSLCDFZ-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.63
Rot. Bonds2

About 7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one

7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one (PubChem CID 66599869) has the molecular formula C14H10F3N3O3 and a molecular weight of 325.25 g/mol. Its IUPAC name is 7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one
PubChem CID66599869
Molecular FormulaC14H10F3N3O3
Molecular Weight325.25 g/mol
Exact Mass325.07
IUPAC Name7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one
SMILESCc1ccccc1-c1c(O)c2nonc2n(CC(F)(F)F)c1=O
InChIInChI=1S/C14H10F3N3O3/c1-7-4-2-3-5-8(7)9-11(21)10-12(19-23-18-10)20(13(9)22)6-14(15,16)17/h2-5,21H,6H2,1H3
InChIKeyLFVBRMFSSLCDFZ-UHFFFAOYSA-N
XLogP2.63
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one (CID 66599869) is 7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one is Cc1ccccc1-c1c(O)c2nonc2n(CC(F)(F)F)c1=O.
What is the InChIKey of 7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one?
The InChIKey is LFVBRMFSSLCDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O3/c1-7-4-2-3-5-8(7)9-11(21)10-12(19-23-18-10)20(13(9)22)6-14(15,16)17/h2-5,21H,6H2,1H3.
What are the key properties of 7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one?
7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one has a molecular weight of 325.25 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 66599869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).