4-(4-bromo-2-fluoroanilino)-3-fluoro-5-[5-(2-hydroxyethylimino)oxadiazolidin-2-yl]-1-methylpyridin-2-one

C16H16BrF2N5O3 — CID 91504638

IUPAC4-(4-bromo-2-fluoroanilino)-3-fluoro-5-[5-(2-hydroxyethylimino)oxadiazolidin-2-yl]-1-methylpyridin-2-one
SMILESCn1cc(N2NC/C(=N\CCO)O2)c(Nc2ccc(Br)cc2F)c(F)c1=O
InChIInChI=1S/C16H16BrF2N5O3/c1-23-8-12(24-21-7-13(27-24)20-4-5-25)15(14(19)16(23)26)22-11-3-2-9(17)6-10(11)18/h2-3,6,8,21-22,25H,4-5,7H2,1H3/b20-13+
InChIKeyYXTDMKMGKLOWDY-DEDYPNTBSA-N
MW444.24 g/mol
LogP1.82
Rot. Bonds5

About 4-(4-bromo-2-fluoroanilino)-3-fluoro-5-[5-(2-hydroxyethylimino)oxadiazolidin-2-yl]-1-methylpyridin-2-one

4-(4-bromo-2-fluoroanilino)-3-fluoro-5-[5-(2-hydroxyethylimino)oxadiazolidin-2-yl]-1-methylpyridin-2-one (PubChem CID 91504638) has the molecular formula C16H16BrF2N5O3 and a molecular weight of 444.24 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoroanilino)-3-fluoro-5-[5-(2-hydroxyethylimino)oxadiazolidin-2-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-(4-bromo-2-fluoroanilino)-3-fluoro-5-[5-(2-hydroxyethylimino)oxadiazolidin-2-yl]-1-methylpyridin-2-one
PubChem CID91504638
Molecular FormulaC16H16BrF2N5O3
Molecular Weight444.24 g/mol
Exact Mass443.04
IUPAC Name4-(4-bromo-2-fluoroanilino)-3-fluoro-5-[5-(2-hydroxyethylimino)oxadiazolidin-2-yl]-1-methylpyridin-2-one
SMILESCn1cc(N2NC/C(=N\CCO)O2)c(Nc2ccc(Br)cc2F)c(F)c1=O
InChIInChI=1S/C16H16BrF2N5O3/c1-23-8-12(24-21-7-13(27-24)20-4-5-25)15(14(19)16(23)26)22-11-3-2-9(17)6-10(11)18/h2-3,6,8,21-22,25H,4-5,7H2,1H3/b20-13+
InChIKeyYXTDMKMGKLOWDY-DEDYPNTBSA-N
XLogP1.82
TPSA91.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoroanilino)-3-fluoro-5-[5-(2-hydroxyethylimino)oxadiazolidin-2-yl]-1-methylpyridin-2-one?
The IUPAC name of 4-(4-bromo-2-fluoroanilino)-3-fluoro-5-[5-(2-hydroxyethylimino)oxadiazolidin-2-yl]-1-methylpyridin-2-one (CID 91504638) is 4-(4-bromo-2-fluoroanilino)-3-fluoro-5-[5-(2-hydroxyethylimino)oxadiazolidin-2-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-(4-bromo-2-fluoroanilino)-3-fluoro-5-[5-(2-hydroxyethylimino)oxadiazolidin-2-yl]-1-methylpyridin-2-one?
The canonical SMILES for 4-(4-bromo-2-fluoroanilino)-3-fluoro-5-[5-(2-hydroxyethylimino)oxadiazolidin-2-yl]-1-methylpyridin-2-one is Cn1cc(N2NC/C(=N\CCO)O2)c(Nc2ccc(Br)cc2F)c(F)c1=O.
What is the InChIKey of 4-(4-bromo-2-fluoroanilino)-3-fluoro-5-[5-(2-hydroxyethylimino)oxadiazolidin-2-yl]-1-methylpyridin-2-one?
The InChIKey is YXTDMKMGKLOWDY-DEDYPNTBSA-N. The full InChI is InChI=1S/C16H16BrF2N5O3/c1-23-8-12(24-21-7-13(27-24)20-4-5-25)15(14(19)16(23)26)22-11-3-2-9(17)6-10(11)18/h2-3,6,8,21-22,25H,4-5,7H2,1H3/b20-13+.
What are the key properties of 4-(4-bromo-2-fluoroanilino)-3-fluoro-5-[5-(2-hydroxyethylimino)oxadiazolidin-2-yl]-1-methylpyridin-2-one?
4-(4-bromo-2-fluoroanilino)-3-fluoro-5-[5-(2-hydroxyethylimino)oxadiazolidin-2-yl]-1-methylpyridin-2-one has a molecular weight of 444.24 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoroanilino)-3-fluoro-5-[5-(2-hydroxyethylimino)oxadiazolidin-2-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 91504638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).