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

C14H11F2N3O3 — CID 87068057

IUPAC4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one
SMILESCc1ccccc1-c1c(O)c2nonc2n(CC(F)F)c1=O
InChIInChI=1S/C14H11F2N3O3/c1-7-4-2-3-5-8(7)10-12(20)11-13(18-22-17-11)19(14(10)21)6-9(15)16/h2-5,9,20H,6H2,1H3
InChIKeyICAGPDNTPWCRGQ-UHFFFAOYSA-N
MW307.26 g/mol
LogP2.33
Rot. Bonds3

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

4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one (PubChem CID 87068057) has the molecular formula C14H11F2N3O3 and a molecular weight of 307.26 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one
PubChem CID87068057
Molecular FormulaC14H11F2N3O3
Molecular Weight307.26 g/mol
Exact Mass307.08
IUPAC Name4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one
SMILESCc1ccccc1-c1c(O)c2nonc2n(CC(F)F)c1=O
InChIInChI=1S/C14H11F2N3O3/c1-7-4-2-3-5-8(7)10-12(20)11-13(18-22-17-11)19(14(10)21)6-9(15)16/h2-5,9,20H,6H2,1H3
InChIKeyICAGPDNTPWCRGQ-UHFFFAOYSA-N
XLogP2.33
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one?
The IUPAC name of 4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one (CID 87068057) is 4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one?
The canonical SMILES for 4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one is Cc1ccccc1-c1c(O)c2nonc2n(CC(F)F)c1=O.
What is the InChIKey of 4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one?
The InChIKey is ICAGPDNTPWCRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O3/c1-7-4-2-3-5-8(7)10-12(20)11-13(18-22-17-11)19(14(10)21)6-9(15)16/h2-5,9,20H,6H2,1H3.
What are the key properties of 4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one?
4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one has a molecular weight of 307.26 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 87068057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).