[3-amino-1-oxido-2-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone

C21H18F2N2O2 — CID 24745785

IUPAC[3-amino-1-oxido-2-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESCC(C)c1ccccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIInChI=1S/C21H18F2N2O2/c1-12(2)14-5-3-4-6-15(14)20-19(24)17(9-10-25(20)27)21(26)16-8-7-13(22)11-18(16)23/h3-12H,24H2,1-2H3
InChIKeyDKHNOSHBGQTOBC-UHFFFAOYSA-N
MW368.38 g/mol
LogP4.20
Rot. Bonds4

About [3-amino-1-oxido-2-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone

[3-amino-1-oxido-2-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (PubChem CID 24745785) has the molecular formula C21H18F2N2O2 and a molecular weight of 368.38 g/mol. Its IUPAC name is [3-amino-1-oxido-2-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-1-oxido-2-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
PubChem CID24745785
Molecular FormulaC21H18F2N2O2
Molecular Weight368.38 g/mol
Exact Mass368.13
IUPAC Name[3-amino-1-oxido-2-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESCC(C)c1ccccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIInChI=1S/C21H18F2N2O2/c1-12(2)14-5-3-4-6-15(14)20-19(24)17(9-10-25(20)27)21(26)16-8-7-13(22)11-18(16)23/h3-12H,24H2,1-2H3
InChIKeyDKHNOSHBGQTOBC-UHFFFAOYSA-N
XLogP4.20
TPSA70.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 54.20
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-1-oxido-2-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [3-amino-1-oxido-2-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (CID 24745785) is [3-amino-1-oxido-2-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [3-amino-1-oxido-2-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [3-amino-1-oxido-2-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is CC(C)c1ccccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-].
What is the InChIKey of [3-amino-1-oxido-2-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is DKHNOSHBGQTOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O2/c1-12(2)14-5-3-4-6-15(14)20-19(24)17(9-10-25(20)27)21(26)16-8-7-13(22)11-18(16)23/h3-12H,24H2,1-2H3.
What are the key properties of [3-amino-1-oxido-2-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
[3-amino-1-oxido-2-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 368.38 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-oxido-2-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 24745785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).