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

C20H16F2N2O2 — CID 24745286

IUPAC[3-amino-2-(2,6-dimethylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESCc1cccc(C)c1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIInChI=1S/C20H16F2N2O2/c1-11-4-3-5-12(2)17(11)19-18(23)15(8-9-24(19)26)20(25)14-7-6-13(21)10-16(14)22/h3-10H,23H2,1-2H3
InChIKeyIUQZMQVBUSZZBI-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.70
Rot. Bonds3

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

[3-amino-2-(2,6-dimethylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (PubChem CID 24745286) has the molecular formula C20H16F2N2O2 and a molecular weight of 354.36 g/mol. Its IUPAC name is [3-amino-2-(2,6-dimethylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-2-(2,6-dimethylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
PubChem CID24745286
Molecular FormulaC20H16F2N2O2
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name[3-amino-2-(2,6-dimethylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESCc1cccc(C)c1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIInChI=1S/C20H16F2N2O2/c1-11-4-3-5-12(2)17(11)19-18(23)15(8-9-24(19)26)20(25)14-7-6-13(21)10-16(14)22/h3-10H,23H2,1-2H3
InChIKeyIUQZMQVBUSZZBI-UHFFFAOYSA-N
XLogP3.70
TPSA70.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dimethylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [3-amino-2-(2,6-dimethylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (CID 24745286) is [3-amino-2-(2,6-dimethylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [3-amino-2-(2,6-dimethylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [3-amino-2-(2,6-dimethylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is Cc1cccc(C)c1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-].
What is the InChIKey of [3-amino-2-(2,6-dimethylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is IUQZMQVBUSZZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O2/c1-11-4-3-5-12(2)17(11)19-18(23)15(8-9-24(19)26)20(25)14-7-6-13(21)10-16(14)22/h3-10H,23H2,1-2H3.
What are the key properties of [3-amino-2-(2,6-dimethylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
[3-amino-2-(2,6-dimethylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 354.36 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-(2,6-dimethylphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 24745286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).