[3-amino-2-(2,6-difluoro-4-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone

C19H12F4N2O3 — CID 24744181

IUPAC[3-amino-2-(2,6-difluoro-4-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESCOc1cc(F)c(-c2c(N)c(C(=O)c3ccc(F)cc3F)cc[n+]2[O-])c(F)c1
InChIInChI=1S/C19H12F4N2O3/c1-28-10-7-14(22)16(15(23)8-10)18-17(24)12(4-5-25(18)27)19(26)11-3-2-9(20)6-13(11)21/h2-8H,24H2,1H3
InChIKeyOXWIKLOAFBPQIT-UHFFFAOYSA-N
MW392.31 g/mol
LogP3.37
Rot. Bonds4

About [3-amino-2-(2,6-difluoro-4-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone

[3-amino-2-(2,6-difluoro-4-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (PubChem CID 24744181) has the molecular formula C19H12F4N2O3 and a molecular weight of 392.31 g/mol. Its IUPAC name is [3-amino-2-(2,6-difluoro-4-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-2-(2,6-difluoro-4-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
PubChem CID24744181
Molecular FormulaC19H12F4N2O3
Molecular Weight392.31 g/mol
Exact Mass392.08
IUPAC Name[3-amino-2-(2,6-difluoro-4-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESCOc1cc(F)c(-c2c(N)c(C(=O)c3ccc(F)cc3F)cc[n+]2[O-])c(F)c1
InChIInChI=1S/C19H12F4N2O3/c1-28-10-7-14(22)16(15(23)8-10)18-17(24)12(4-5-25(18)27)19(26)11-3-2-9(20)6-13(11)21/h2-8H,24H2,1H3
InChIKeyOXWIKLOAFBPQIT-UHFFFAOYSA-N
XLogP3.37
TPSA79.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-amino-2-(2,6-difluoro-4-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [3-amino-2-(2,6-difluoro-4-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (CID 24744181) is [3-amino-2-(2,6-difluoro-4-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [3-amino-2-(2,6-difluoro-4-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [3-amino-2-(2,6-difluoro-4-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is COc1cc(F)c(-c2c(N)c(C(=O)c3ccc(F)cc3F)cc[n+]2[O-])c(F)c1.
What is the InChIKey of [3-amino-2-(2,6-difluoro-4-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is OXWIKLOAFBPQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N2O3/c1-28-10-7-14(22)16(15(23)8-10)18-17(24)12(4-5-25(18)27)19(26)11-3-2-9(20)6-13(11)21/h2-8H,24H2,1H3.
What are the key properties of [3-amino-2-(2,6-difluoro-4-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
[3-amino-2-(2,6-difluoro-4-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 392.31 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-(2,6-difluoro-4-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 24744181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).