4-(4-bromo-2-fluoroanilino)-1-ethyl-3-fluoro-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one

C18H16BrF2N5O2 — CID 59029152

IUPAC4-(4-bromo-2-fluoroanilino)-1-ethyl-3-fluoro-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one
SMILESC=CCNc1nnc(-c2cn(CC)c(=O)c(F)c2Nc2ccc(Br)cc2F)o1
InChIInChI=1S/C18H16BrF2N5O2/c1-3-7-22-18-25-24-16(28-18)11-9-26(4-2)17(27)14(21)15(11)23-13-6-5-10(19)8-12(13)20/h3,5-6,8-9,23H,1,4,7H2,2H3,(H,22,25)
InChIKeyHGBUFIIZGAPSJE-UHFFFAOYSA-N
MW452.26 g/mol
LogP4.30
Rot. Bonds7

About 4-(4-bromo-2-fluoroanilino)-1-ethyl-3-fluoro-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one

4-(4-bromo-2-fluoroanilino)-1-ethyl-3-fluoro-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one (PubChem CID 59029152) has the molecular formula C18H16BrF2N5O2 and a molecular weight of 452.26 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoroanilino)-1-ethyl-3-fluoro-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one.

Molecular Properties

Compound Name4-(4-bromo-2-fluoroanilino)-1-ethyl-3-fluoro-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one
PubChem CID59029152
Molecular FormulaC18H16BrF2N5O2
Molecular Weight452.26 g/mol
Exact Mass451.05
IUPAC Name4-(4-bromo-2-fluoroanilino)-1-ethyl-3-fluoro-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one
SMILESC=CCNc1nnc(-c2cn(CC)c(=O)c(F)c2Nc2ccc(Br)cc2F)o1
InChIInChI=1S/C18H16BrF2N5O2/c1-3-7-22-18-25-24-16(28-18)11-9-26(4-2)17(27)14(21)15(11)23-13-6-5-10(19)8-12(13)20/h3,5-6,8-9,23H,1,4,7H2,2H3,(H,22,25)
InChIKeyHGBUFIIZGAPSJE-UHFFFAOYSA-N
XLogP4.30
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoroanilino)-1-ethyl-3-fluoro-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one?
The IUPAC name of 4-(4-bromo-2-fluoroanilino)-1-ethyl-3-fluoro-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one (CID 59029152) is 4-(4-bromo-2-fluoroanilino)-1-ethyl-3-fluoro-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one.
What is the SMILES notation for 4-(4-bromo-2-fluoroanilino)-1-ethyl-3-fluoro-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one?
The canonical SMILES for 4-(4-bromo-2-fluoroanilino)-1-ethyl-3-fluoro-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one is C=CCNc1nnc(-c2cn(CC)c(=O)c(F)c2Nc2ccc(Br)cc2F)o1.
What is the InChIKey of 4-(4-bromo-2-fluoroanilino)-1-ethyl-3-fluoro-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one?
The InChIKey is HGBUFIIZGAPSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF2N5O2/c1-3-7-22-18-25-24-16(28-18)11-9-26(4-2)17(27)14(21)15(11)23-13-6-5-10(19)8-12(13)20/h3,5-6,8-9,23H,1,4,7H2,2H3,(H,22,25).
What are the key properties of 4-(4-bromo-2-fluoroanilino)-1-ethyl-3-fluoro-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one?
4-(4-bromo-2-fluoroanilino)-1-ethyl-3-fluoro-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one has a molecular weight of 452.26 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoroanilino)-1-ethyl-3-fluoro-5-[5-(prop-2-enylamino)-1,3,4-oxadiazol-2-yl]pyridin-2-one is sourced from PubChem (CID 59029152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).