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

C24H28F3N7O4S — CID 171067103

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

2-[3-[[4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[5,4-b]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol (PubChem CID 171067103) has the molecular formula C24H28F3N7O4S and a molecular weight of 567.59 g/mol. Its IUPAC name is 2-[3-[[4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[5,4-b]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol.

Molecular Properties

• Compound Name: 2-[3-[[4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[5,4-b]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol
• PubChem CID: 171067103
• Molecular Formula: C24H28F3N7O4S
• Molecular Weight: 567.59 g/mol
• Exact Mass: 567.19
• IUPAC Name: 2-[3-[[4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[5,4-b]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol
• SMILES: OCCOc1cc(CNCCCCOCCNc2cc(-c3cnns3)nc3[nH]ncc23)cc(OC(F)(F)F)c1
• InChI: InChI=1S/C24H28F3N7O4S/c25-24(26,27)38-18-10-16(9-17(11-18)37-8-5-35)13-28-3-1-2-6-36-7-4-29-20-12-21(22-15-31-34-39-22)32-23-19(20)14-30-33-23/h9-12,14-15,28,35H,1-8,13H2,(H2,29,30,32,33)
• InChIKey: WOXIQLFWZKNXDW-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 139.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.59
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-(thiadiazol-5-yl)-1H-pyrazolo[5,4-b]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol?

The IUPAC name of 2-[3-[[4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[5,4-b]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol (CID 171067103) is 2-[3-[[4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[5,4-b]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol.

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

The canonical SMILES for 2-[3-[[4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[5,4-b]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol is OCCOc1cc(CNCCCCOCCNc2cc(-c3cnns3)nc3[nH]ncc23)cc(OC(F)(F)F)c1.

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

The InChIKey is WOXIQLFWZKNXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O4S/c25-24(26,27)38-18-10-16(9-17(11-18)37-8-5-35)13-28-3-1-2-6-36-7-4-29-20-12-21(22-15-31-34-39-22)32-23-19(20)14-30-33-23/h9-12,14-15,28,35H,1-8,13H2,(H2,29,30,32,33).

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

2-[3-[[4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[5,4-b]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol has a molecular weight of 567.59 g/mol, XLogP of 3.74, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[5,4-b]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol is sourced from PubChem (CID 171067103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).