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

C17H20F2N3O3Y- — CID 158216246

IUPACcarbanide;4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;ethane;yttrium
SMILESCC.Cc1ccccc1-c1c(O)c2nonc2n(CC(F)F)c1=O.[CH3-].[Y]
InChIInChI=1S/C14H11F2N3O3.C2H6.CH3.Y/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;1-2;;/h2-5,9,20H,6H2,1H3;1-2H3;1H3;/q;;-1;
InChIKeyJDRIIBVWBQMTSP-UHFFFAOYSA-N
MW441.27 g/mol
LogP3.80
Rot. Bonds3

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

carbanide;4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;ethane;yttrium (PubChem CID 158216246) has the molecular formula C17H20F2N3O3Y- and a molecular weight of 441.27 g/mol. Its IUPAC name is carbanide;4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;ethane;yttrium.

Molecular Properties

Compound Namecarbanide;4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;ethane;yttrium
PubChem CID158216246
Molecular FormulaC17H20F2N3O3Y-
Molecular Weight441.27 g/mol
Exact Mass441.05
IUPAC Namecarbanide;4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;ethane;yttrium
SMILESCC.Cc1ccccc1-c1c(O)c2nonc2n(CC(F)F)c1=O.[CH3-].[Y]
InChIInChI=1S/C14H11F2N3O3.C2H6.CH3.Y/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;1-2;;/h2-5,9,20H,6H2,1H3;1-2H3;1H3;/q;;-1;
InChIKeyJDRIIBVWBQMTSP-UHFFFAOYSA-N
XLogP3.80
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;ethane;yttrium?
The IUPAC name of carbanide;4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;ethane;yttrium (CID 158216246) is carbanide;4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;ethane;yttrium.
What is the SMILES notation for carbanide;4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;ethane;yttrium?
The canonical SMILES for carbanide;4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;ethane;yttrium is CC.Cc1ccccc1-c1c(O)c2nonc2n(CC(F)F)c1=O.[CH3-].[Y].
What is the InChIKey of carbanide;4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;ethane;yttrium?
The InChIKey is JDRIIBVWBQMTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O3.C2H6.CH3.Y/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;1-2;;/h2-5,9,20H,6H2,1H3;1-2H3;1H3;/q;;-1;.
What are the key properties of carbanide;4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;ethane;yttrium?
carbanide;4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;ethane;yttrium has a molecular weight of 441.27 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;4-(2,2-difluoroethyl)-7-hydroxy-6-(2-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyridin-5-one;ethane;yttrium is sourced from PubChem (CID 158216246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).