4-[1-[4-(2-bromoethoxy)phenyl]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid

C18H14BrF3N6O4 — CID 69198907

About 4-[1-[4-(2-bromoethoxy)phenyl]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid

4-[1-[4-(2-bromoethoxy)phenyl]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 69198907) has the molecular formula C18H14BrF3N6O4 and a molecular weight of 515.25 g/mol. Its IUPAC name is 4-[1-[4-(2-bromoethoxy)phenyl]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[1-[4-(2-bromoethoxy)phenyl]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 69198907
• Molecular Formula: C18H14BrF3N6O4
• Molecular Weight: 515.25 g/mol
• Exact Mass: 514.02
• IUPAC Name: 4-[1-[4-(2-bromoethoxy)phenyl]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid
• SMILES: Nc1nonc1-c1nc2cnccc2n1-c1ccc(OCCBr)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H13BrN6O2.C2HF3O2/c17-6-8-24-11-3-1-10(2-4-11)23-13-5-7-19-9-12(13)20-16(23)14-15(18)22-25-21-14;3-2(4,5)1(6)7/h1-5,7,9H,6,8H2,(H2,18,22);(H,6,7)
• InChIKey: DOWCSKMKYPPUCO-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 142.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.25
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2-bromoethoxy)phenyl]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[1-[4-(2-bromoethoxy)phenyl]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid (CID 69198907) is 4-[1-[4-(2-bromoethoxy)phenyl]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[1-[4-(2-bromoethoxy)phenyl]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[1-[4-(2-bromoethoxy)phenyl]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid is Nc1nonc1-c1nc2cnccc2n1-c1ccc(OCCBr)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[1-[4-(2-bromoethoxy)phenyl]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?

The InChIKey is DOWCSKMKYPPUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN6O2.C2HF3O2/c17-6-8-24-11-3-1-10(2-4-11)23-13-5-7-19-9-12(13)20-16(23)14-15(18)22-25-21-14;3-2(4,5)1(6)7/h1-5,7,9H,6,8H2,(H2,18,22);(H,6,7).

What are the key properties of 4-[1-[4-(2-bromoethoxy)phenyl]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?

4-[1-[4-(2-bromoethoxy)phenyl]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 515.25 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-(2-bromoethoxy)phenyl]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69198907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).