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-yl 2,2,2-trifluoroacetate

C19H20F3N7O4 — CID 69299689

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-yl 2,2,2-trifluoroacetate

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-yl 2,2,2-trifluoroacetate (PubChem CID 69299689) has the molecular formula C19H20F3N7O4 and a molecular weight of 467.41 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-yl 2,2,2-trifluoroacetate.

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-yl 2,2,2-trifluoroacetate
• PubChem CID: 69299689
• Molecular Formula: C19H20F3N7O4
• Molecular Weight: 467.41 g/mol
• Exact Mass: 467.15
• 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-yl 2,2,2-trifluoroacetate
• SMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)OC(=O)C(F)(F)F)ncc(OCCCN)c21
• InChI: InChI=1S/C19H20F3N7O4/c1-3-29-15-12(31-8-4-7-23)9-25-11(6-5-10(2)32-18(30)19(20,21)22)13(15)26-17(29)14-16(24)28-33-27-14/h9-10H,3-4,7-8,23H2,1-2H3,(H2,24,28)
• InChIKey: TVKSJEUYONVOIC-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 157.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.41
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
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-yl 2,2,2-trifluoroacetate?

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-yl 2,2,2-trifluoroacetate (CID 69299689) 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-yl 2,2,2-trifluoroacetate.

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-yl 2,2,2-trifluoroacetate?

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-yl 2,2,2-trifluoroacetate is CCn1c(-c2nonc2N)nc2c(C#CC(C)OC(=O)C(F)(F)F)ncc(OCCCN)c21.

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-yl 2,2,2-trifluoroacetate?

The InChIKey is TVKSJEUYONVOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O4/c1-3-29-15-12(31-8-4-7-23)9-25-11(6-5-10(2)32-18(30)19(20,21)22)13(15)26-17(29)14-16(24)28-33-27-14/h9-10H,3-4,7-8,23H2,1-2H3,(H2,24,28).

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-yl 2,2,2-trifluoroacetate?

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-yl 2,2,2-trifluoroacetate has a molecular weight of 467.41 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 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-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 69299689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).