4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]but-3-yn-2-ol;2,2,2-trifluoroacetic acid

C19H22F3N7O5 — CID 69299686

About 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]but-3-yn-2-ol;2,2,2-trifluoroacetic acid

4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]but-3-yn-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 69299686) has the molecular formula C19H22F3N7O5 and a molecular weight of 485.42 g/mol. Its IUPAC name is 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]but-3-yn-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]but-3-yn-2-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 69299686
• Molecular Formula: C19H22F3N7O5
• Molecular Weight: 485.42 g/mol
• Exact Mass: 485.16
• IUPAC Name: 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]but-3-yn-2-ol;2,2,2-trifluoroacetic acid
• SMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)O)ncc(OCCCN)c21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H21N7O3.C2HF3O2/c1-3-24-15-12(26-8-4-7-18)9-20-11(6-5-10(2)25)13(15)21-17(24)14-16(19)23-27-22-14;3-2(4,5)1(6)7/h9-10,25H,3-4,7-8,18H2,1-2H3,(H2,19,23);(H,6,7)
• InChIKey: LAKXAMXWOQTVGK-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 188.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.42
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]but-3-yn-2-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]but-3-yn-2-ol;2,2,2-trifluoroacetic acid (CID 69299686) is 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]but-3-yn-2-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]but-3-yn-2-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]but-3-yn-2-ol;2,2,2-trifluoroacetic acid is CCn1c(-c2nonc2N)nc2c(C#CC(C)O)ncc(OCCCN)c21.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]but-3-yn-2-ol;2,2,2-trifluoroacetic acid?

The InChIKey is LAKXAMXWOQTVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O3.C2HF3O2/c1-3-24-15-12(26-8-4-7-18)9-20-11(6-5-10(2)25)13(15)21-17(24)14-16(19)23-27-22-14;3-2(4,5)1(6)7/h9-10,25H,3-4,7-8,18H2,1-2H3,(H2,19,23);(H,6,7).

What are the key properties of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]but-3-yn-2-ol;2,2,2-trifluoroacetic acid?

4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]but-3-yn-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 485.42 g/mol, XLogP of 1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]but-3-yn-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69299686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).