4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-piperidin-4-yloxyimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid

C22H26F3N7O5 — CID 56604013

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

4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-piperidin-4-yloxyimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 56604013) has the molecular formula C22H26F3N7O5 and a molecular weight of 525.49 g/mol. Its IUPAC name is 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-piperidin-4-yloxyimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-piperidin-4-yloxyimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 56604013
• Molecular Formula: C22H26F3N7O5
• Molecular Weight: 525.49 g/mol
• Exact Mass: 525.19
• IUPAC Name: 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-piperidin-4-yloxyimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid
• SMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC3CCNCC3)c21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H25N7O3.C2HF3O2/c1-4-27-17-14(29-12-6-9-22-10-7-12)11-23-13(5-8-20(2,3)28)15(17)24-19(27)16-18(21)26-30-25-16;3-2(4,5)1(6)7/h11-12,22,28H,4,6-7,9-10H2,1-3H3,(H2,21,26);(H,6,7)
• InChIKey: KKMDOYLDYOJWIA-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 174.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.49
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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)-1-ethyl-7-piperidin-4-yloxyimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-piperidin-4-yloxyimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid (CID 56604013) is 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-piperidin-4-yloxyimidazo[4,5-c]pyridin-4-yl]-2-methylbut-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)-1-ethyl-7-piperidin-4-yloxyimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-piperidin-4-yloxyimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid is CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC3CCNCC3)c21.O=C(O)C(F)(F)F.

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

The InChIKey is KKMDOYLDYOJWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3.C2HF3O2/c1-4-27-17-14(29-12-6-9-22-10-7-12)11-23-13(5-8-20(2,3)28)15(17)24-19(27)16-18(21)26-30-25-16;3-2(4,5)1(6)7/h11-12,22,28H,4,6-7,9-10H2,1-3H3,(H2,21,26);(H,6,7).

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

4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-piperidin-4-yloxyimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 525.49 g/mol, XLogP of 1.97, 4 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)-1-ethyl-7-piperidin-4-yloxyimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56604013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).