2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol

C25H29F3N6O5 — CID 171066943

About 2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol

2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol (PubChem CID 171066943) has the molecular formula C25H29F3N6O5 and a molecular weight of 550.54 g/mol. Its IUPAC name is 2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol.

Molecular Properties

• Compound Name: 2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol
• PubChem CID: 171066943
• Molecular Formula: C25H29F3N6O5
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.22
• IUPAC Name: 2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol
• SMILES: OCCOc1cc(CNCCCCOCCNc2nc(-c3cnoc3)cc3[nH]ncc23)cc(OC(F)(F)F)c1
• InChI: InChI=1S/C25H29F3N6O5/c26-25(27,28)39-20-10-17(9-19(11-20)37-8-5-35)13-29-3-1-2-6-36-7-4-30-24-21-15-31-34-23(21)12-22(33-24)18-14-32-38-16-18/h9-12,14-16,29,35H,1-8,13H2,(H,30,33)(H,31,34)
• InChIKey: FQHOPEIECDLELD-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 139.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol?

The IUPAC name of 2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol (CID 171066943) is 2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol.

What is the SMILES notation for 2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol?

The canonical SMILES for 2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol is OCCOc1cc(CNCCCCOCCNc2nc(-c3cnoc3)cc3[nH]ncc23)cc(OC(F)(F)F)c1.

What is the InChIKey of 2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol?

The InChIKey is FQHOPEIECDLELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O5/c26-25(27,28)39-20-10-17(9-19(11-20)37-8-5-35)13-29-3-1-2-6-36-7-4-30-24-21-15-31-34-23(21)12-22(33-24)18-14-32-38-16-18/h9-12,14-16,29,35H,1-8,13H2,(H,30,33)(H,31,34).

What are the key properties of 2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol?

2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol has a molecular weight of 550.54 g/mol, XLogP of 3.88, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol is sourced from PubChem (CID 171066943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).