[4-[2-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxybutylamino]ethyl]-2-hydroxyphenyl] 2,2,2-trifluoroacetate

C30H30F3N7O5 — CID 69298343

About [4-[2-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxybutylamino]ethyl]-2-hydroxyphenyl] 2,2,2-trifluoroacetate

[4-[2-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxybutylamino]ethyl]-2-hydroxyphenyl] 2,2,2-trifluoroacetate (PubChem CID 69298343) has the molecular formula C30H30F3N7O5 and a molecular weight of 625.61 g/mol. Its IUPAC name is [4-[2-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxybutylamino]ethyl]-2-hydroxyphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[2-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxybutylamino]ethyl]-2-hydroxyphenyl] 2,2,2-trifluoroacetate
• PubChem CID: 69298343
• Molecular Formula: C30H30F3N7O5
• Molecular Weight: 625.61 g/mol
• Exact Mass: 625.23
• IUPAC Name: [4-[2-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxybutylamino]ethyl]-2-hydroxyphenyl] 2,2,2-trifluoroacetate
• SMILES: CCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCCNCCc3ccc(OC(=O)C(F)(F)F)c(O)c3)c21
• InChI: InChI=1S/C30H30F3N7O5/c1-2-40-26-22(17-36-23(19-8-4-3-5-9-19)24(26)37-28(40)25-27(34)39-45-38-25)43-15-7-6-13-35-14-12-18-10-11-21(20(41)16-18)44-29(42)30(31,32)33/h3-5,8-11,16-17,35,41H,2,6-7,12-15H2,1H3,(H2,34,39)
• InChIKey: CRXXCTRCJRBREE-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 163.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.61
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxybutylamino]ethyl]-2-hydroxyphenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[2-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxybutylamino]ethyl]-2-hydroxyphenyl] 2,2,2-trifluoroacetate (CID 69298343) is [4-[2-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxybutylamino]ethyl]-2-hydroxyphenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[2-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxybutylamino]ethyl]-2-hydroxyphenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[2-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxybutylamino]ethyl]-2-hydroxyphenyl] 2,2,2-trifluoroacetate is CCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCCNCCc3ccc(OC(=O)C(F)(F)F)c(O)c3)c21.

What is the InChIKey of [4-[2-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxybutylamino]ethyl]-2-hydroxyphenyl] 2,2,2-trifluoroacetate?

The InChIKey is CRXXCTRCJRBREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O5/c1-2-40-26-22(17-36-23(19-8-4-3-5-9-19)24(26)37-28(40)25-27(34)39-45-38-25)43-15-7-6-13-35-14-12-18-10-11-21(20(41)16-18)44-29(42)30(31,32)33/h3-5,8-11,16-17,35,41H,2,6-7,12-15H2,1H3,(H2,34,39).

What are the key properties of [4-[2-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxybutylamino]ethyl]-2-hydroxyphenyl] 2,2,2-trifluoroacetate?

[4-[2-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxybutylamino]ethyl]-2-hydroxyphenyl] 2,2,2-trifluoroacetate has a molecular weight of 625.61 g/mol, XLogP of 4.91, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxybutylamino]ethyl]-2-hydroxyphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69298343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).