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

C23H27F6N7O7 — CID 25108028

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

4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 25108028) has the molecular formula C23H27F6N7O7 and a molecular weight of 627.50 g/mol. Its IUPAC name is 4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 25108028
• Molecular Formula: C23H27F6N7O7
• Molecular Weight: 627.50 g/mol
• Exact Mass: 627.19
• IUPAC Name: 4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCCN)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25N7O3.2C2HF3O2/c1-4-26-16-13(28-10-6-5-9-20)11-22-12(7-8-19(2,3)27)14(16)23-18(26)15-17(21)25-29-24-15;2*3-2(4,5)1(6)7/h11,27H,4-6,9-10,20H2,1-3H3,(H2,21,25);2*(H,6,7)
• InChIKey: FVZGESXHCGDEFY-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 225.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.50
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;bis(2,2,2-trifluoroacetic acid) (CID 25108028) is 4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;bis(2,2,2-trifluoroacetic acid).

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

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

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

The InChIKey is FVZGESXHCGDEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3.2C2HF3O2/c1-4-26-16-13(28-10-6-5-9-20)11-22-12(7-8-19(2,3)27)14(16)23-18(26)15-17(21)25-29-24-15;2*3-2(4,5)1(6)7/h11,27H,4-6,9-10,20H2,1-3H3,(H2,21,25);2*(H,6,7).

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

4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 627.50 g/mol, XLogP of 2.59, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 25108028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).