4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

C16H10BrFN6O3 — CID 58558294

IUPAC4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2nonc2NCc2cccnc2)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C16H10BrFN6O3/c17-11-6-10(3-4-12(11)18)24-15(23-26-16(24)25)13-14(22-27-21-13)20-8-9-2-1-5-19-7-9/h1-7H,8H2,(H,20,22)
InChIKeyDUHMCGBUNSHIGW-UHFFFAOYSA-N
MW433.20 g/mol
LogP2.78
Rot. Bonds5

About 4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 58558294) has the molecular formula C16H10BrFN6O3 and a molecular weight of 433.20 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID58558294
Molecular FormulaC16H10BrFN6O3
Molecular Weight433.20 g/mol
Exact Mass432.00
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2nonc2NCc2cccnc2)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C16H10BrFN6O3/c17-11-6-10(3-4-12(11)18)24-15(23-26-16(24)25)13-14(22-27-21-13)20-8-9-2-1-5-19-7-9/h1-7H,8H2,(H,20,22)
InChIKeyDUHMCGBUNSHIGW-UHFFFAOYSA-N
XLogP2.78
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.20
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 58558294) is 4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is O=c1onc(-c2nonc2NCc2cccnc2)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is DUHMCGBUNSHIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN6O3/c17-11-6-10(3-4-12(11)18)24-15(23-26-16(24)25)13-14(22-27-21-13)20-8-9-2-1-5-19-7-9/h1-7H,8H2,(H,20,22).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 433.20 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 58558294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).