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

C25H27F3N8O2 — CID 171066789

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

2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 171066789) has the molecular formula C25H27F3N8O2 and a molecular weight of 528.54 g/mol. Its IUPAC name is 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]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]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
• PubChem CID: 171066789
• Molecular Formula: C25H27F3N8O2
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.22
• IUPAC Name: 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
• SMILES: N#CCc1cc(CNCCCCOCCNc2cc(-n3cnnc3)cc3[nH]ncc23)cc(OC(F)(F)F)c1
• InChI: InChI=1S/C25H27F3N8O2/c26-25(27,28)38-21-10-18(3-4-29)9-19(11-21)14-30-5-1-2-7-37-8-6-31-23-12-20(36-16-33-34-17-36)13-24-22(23)15-32-35-24/h9-13,15-17,30-31H,1-3,5-8,14H2,(H,32,35)
• InChIKey: AUKLDKJPWQGOBB-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 125.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
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]amino]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]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile (CID 171066789) is 2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]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]amino]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]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile is N#CCc1cc(CNCCCCOCCNc2cc(-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]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile?

The InChIKey is AUKLDKJPWQGOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O2/c26-25(27,28)38-21-10-18(3-4-29)9-19(11-21)14-30-5-1-2-7-37-8-6-31-23-12-20(36-16-33-34-17-36)13-24-22(23)15-32-35-24/h9-13,15-17,30-31H,1-3,5-8,14H2,(H,32,35).

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

2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile has a molecular weight of 528.54 g/mol, XLogP of 4.11, 14 rotatable bonds, 3 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]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 171066789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).