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

C18H11BrF4N6O5 — CID 67435030

IUPAC4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1onc(-c2nonc2NCc2cccnc2)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C16H10BrFN6O3.C2HF3O2/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;3-2(4,5)1(6)7/h1-7H,8H2,(H,20,22);(H,6,7)
InChIKeyWGKZTGWVDJYOIC-UHFFFAOYSA-N
MW547.22 g/mol
LogP3.42
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;2,2,2-trifluoroacetic acid

4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 67435030) has the molecular formula C18H11BrF4N6O5 and a molecular weight of 547.22 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;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid
PubChem CID67435030
Molecular FormulaC18H11BrF4N6O5
Molecular Weight547.22 g/mol
Exact Mass545.99
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1onc(-c2nonc2NCc2cccnc2)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C16H10BrFN6O3.C2HF3O2/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;3-2(4,5)1(6)7/h1-7H,8H2,(H,20,22);(H,6,7)
InChIKeyWGKZTGWVDJYOIC-UHFFFAOYSA-N
XLogP3.42
TPSA149.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.22
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid (CID 67435030) is 4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid.
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;2,2,2-trifluoroacetic acid?
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;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.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;2,2,2-trifluoroacetic acid?
The InChIKey is WGKZTGWVDJYOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN6O3.C2HF3O2/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;3-2(4,5)1(6)7/h1-7H,8H2,(H,20,22);(H,6,7).
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;2,2,2-trifluoroacetic acid?
4-(3-bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 547.22 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 10 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67435030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).