[4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxo-3-pyridinyl]-dioxidoazanium

C12H9BrF2N3O3- — CID 163661650

IUPAC[4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxo-3-pyridinyl]-dioxidoazanium
SMILESCn1cc([NH+]([O-])[O-])c(Nc2ccc(Br)cc2F)c(F)c1=O
InChIInChI=1S/C12H9BrF2N3O3/c1-17-5-9(18(20)21)11(10(15)12(17)19)16-8-3-2-6(13)4-7(8)14/h2-5,16,18H,1H3/q-1
InChIKeyIUXWVOVZEYRJEN-UHFFFAOYSA-N
MW361.12 g/mol
LogP1.68
Rot. Bonds3

About [4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxo-3-pyridinyl]-dioxidoazanium

[4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxo-3-pyridinyl]-dioxidoazanium (PubChem CID 163661650) has the molecular formula C12H9BrF2N3O3- and a molecular weight of 361.12 g/mol. Its IUPAC name is [4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxo-3-pyridinyl]-dioxidoazanium.

Molecular Properties

Compound Name[4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxo-3-pyridinyl]-dioxidoazanium
PubChem CID163661650
Molecular FormulaC12H9BrF2N3O3-
Molecular Weight361.12 g/mol
Exact Mass359.98
IUPAC Name[4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxo-3-pyridinyl]-dioxidoazanium
SMILESCn1cc([NH+]([O-])[O-])c(Nc2ccc(Br)cc2F)c(F)c1=O
InChIInChI=1S/C12H9BrF2N3O3/c1-17-5-9(18(20)21)11(10(15)12(17)19)16-8-3-2-6(13)4-7(8)14/h2-5,16,18H,1H3/q-1
InChIKeyIUXWVOVZEYRJEN-UHFFFAOYSA-N
XLogP1.68
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.12
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromo-2-fluoroanilino)-3-fluoro-1,5-dimethylpyridin-2-one
CID 90144048
5-amino-4-(4-bromo-2-fluoroanilino)-1-methylpyridin-2-one
CID 58259896
4-(4-bromo-2-fluoroanilino)-3-fluoro-5-[5-(2-hydroxyethylimino)oxadiazolidin-2-yl]-1-methylpyridin-2-one
CID 91504638
4-(4-bromo-2-fluoroanilino)-N-ethoxy-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 11395411
4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxopyridine-3-carboxylic acid;N-[(2-methylpropan-2-yl)oxy]decan-1-amine
CID 161073694
7-(4-bromo-2-fluoroanilino)-6-fluoro-8-(methylamino)-2,3-dihydro-1H-indolizin-5-one
CID 70843615
4-(4-bromo-2-fluoroanilino)-1,5-bis(methylsulfonyl)-6-oxopyridine-3-carboxamide
CID 69489340
4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid
CID 11580925
4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethoxy)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 11690375
N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
CID 71163488
cyclopropyl 4-(4-chloro-2-fluoroanilino)-5-fluoro-1-methyl-6-oxopyridine-3-carboxylate
CID 174522613
4-(2-fluoro-4-iodoanilino)-1,3,5-trimethylpyridin-2-one
CID 122606005

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxo-3-pyridinyl]-dioxidoazanium?
The IUPAC name of [4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxo-3-pyridinyl]-dioxidoazanium (CID 163661650) is [4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxo-3-pyridinyl]-dioxidoazanium.
What is the SMILES notation for [4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxo-3-pyridinyl]-dioxidoazanium?
The canonical SMILES for [4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxo-3-pyridinyl]-dioxidoazanium is Cn1cc([NH+]([O-])[O-])c(Nc2ccc(Br)cc2F)c(F)c1=O.
What is the InChIKey of [4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxo-3-pyridinyl]-dioxidoazanium?
The InChIKey is IUXWVOVZEYRJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N3O3/c1-17-5-9(18(20)21)11(10(15)12(17)19)16-8-3-2-6(13)4-7(8)14/h2-5,16,18H,1H3/q-1.
What are the key properties of [4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxo-3-pyridinyl]-dioxidoazanium?
[4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxo-3-pyridinyl]-dioxidoazanium has a molecular weight of 361.12 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-2-fluoroanilino)-5-fluoro-1-methyl-6-oxo-3-pyridinyl]-dioxidoazanium is sourced from PubChem (CID 163661650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).