N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C17H11BrF4N6O5 — CID 88547031

IUPACN-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1nonc1/C=N/ONc1ccc(F)c(Br)c1)c1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H10BrFN6O3.C2HF3O2/c16-11-7-10(1-2-12(11)17)21-25-19-8-13-14(23-26-22-13)20-15(24)9-3-5-18-6-4-9;3-2(4,5)1(6)7/h1-8,21H,(H,20,23,24);(H,6,7)/b19-8+;
InChIKeyAZNWDOQRUQXVSN-BTSUEJIHSA-N
MW535.21 g/mol
LogP3.63
Rot. Bonds6

About N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 88547031) has the molecular formula C17H11BrF4N6O5 and a molecular weight of 535.21 g/mol. Its IUPAC name is N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID88547031
Molecular FormulaC17H11BrF4N6O5
Molecular Weight535.21 g/mol
Exact Mass533.99
IUPAC NameN-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1nonc1/C=N/ONc1ccc(F)c(Br)c1)c1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H10BrFN6O3.C2HF3O2/c16-11-7-10(1-2-12(11)17)21-25-19-8-13-14(23-26-22-13)20-15(24)9-3-5-18-6-4-9;3-2(4,5)1(6)7/h1-8,21H,(H,20,23,24);(H,6,7)/b19-8+;
InChIKeyAZNWDOQRUQXVSN-BTSUEJIHSA-N
XLogP3.63
TPSA151.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.21
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 88547031) is N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1nonc1/C=N/ONc1ccc(F)c(Br)c1)c1ccncc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AZNWDOQRUQXVSN-BTSUEJIHSA-N. The full InChI is InChI=1S/C15H10BrFN6O3.C2HF3O2/c16-11-7-10(1-2-12(11)17)21-25-19-8-13-14(23-26-22-13)20-15(24)9-3-5-18-6-4-9;3-2(4,5)1(6)7/h1-8,21H,(H,20,23,24);(H,6,7)/b19-8+;.
What are the key properties of N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 535.21 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-(3-bromo-4-fluoroanilino)oxyiminomethyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 88547031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).