2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile

C25H26F3N7O3 — CID 171066790

About 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile

2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 171066790) has the molecular formula C25H26F3N7O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
• PubChem CID: 171066790
• Molecular Formula: C25H26F3N7O3
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.20
• IUPAC Name: 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
• SMILES: N#CCc1cc(CNCCCCOCCOc2cc(-n3cnnc3)cc3[nH]ncc23)cc(OC(F)(F)F)c1
• InChI: InChI=1S/C25H26F3N7O3/c26-25(27,28)38-21-10-18(3-4-29)9-19(11-21)14-30-5-1-2-6-36-7-8-37-24-13-20(35-16-32-33-17-35)12-23-22(24)15-31-34-23/h9-13,15-17,30H,1-3,5-8,14H2,(H,31,34)
• InChIKey: XXEHQXDJCBUCAN-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 122.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile?

The IUPAC name of 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile (CID 171066790) is 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile.

What is the SMILES notation for 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile?

The canonical SMILES for 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile is N#CCc1cc(CNCCCCOCCOc2cc(-n3cnnc3)cc3[nH]ncc23)cc(OC(F)(F)F)c1.

What is the InChIKey of 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile?

The InChIKey is XXEHQXDJCBUCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O3/c26-25(27,28)38-21-10-18(3-4-29)9-19(11-21)14-30-5-1-2-6-36-7-8-37-24-13-20(35-16-32-33-17-35)12-23-22(24)15-31-34-23/h9-13,15-17,30H,1-3,5-8,14H2,(H,31,34).

What are the key properties of 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile?

2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile has a molecular weight of 529.52 g/mol, XLogP of 4.07, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 171066790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).