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

C25H26F3N7O2 — CID 171067108

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

2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 171067108) has the molecular formula C25H26F3N7O2 and a molecular weight of 513.52 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-(trifluoromethyl)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-(trifluoromethyl)phenyl]acetonitrile
• PubChem CID: 171067108
• Molecular Formula: C25H26F3N7O2
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.21
• IUPAC Name: 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]acetonitrile
• SMILES: N#CCc1cc(CNCCCCOCCOc2cc(-n3cnnc3)cc3[nH]ncc23)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H26F3N7O2/c26-25(27,28)20-10-18(3-4-29)9-19(11-20)14-30-5-1-2-6-36-7-8-37-24-13-21(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: ANUSQVXPWLRGEL-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 113.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(trifluoromethyl)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-(trifluoromethyl)phenyl]acetonitrile (CID 171067108) is 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]acetonitrile is N#CCc1cc(CNCCCCOCCOc2cc(-n3cnnc3)cc3[nH]ncc23)cc(C(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-(trifluoromethyl)phenyl]acetonitrile?

The InChIKey is ANUSQVXPWLRGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O2/c26-25(27,28)20-10-18(3-4-29)9-19(11-20)14-30-5-1-2-6-36-7-8-37-24-13-21(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-(trifluoromethyl)phenyl]acetonitrile?

2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 513.52 g/mol, XLogP of 4.19, 13 rotatable bonds, 2 hydrogen bond donors, and 8 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-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 171067108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).