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

C26H27F3N8O2 — CID 171068069

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

2-[3-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 171068069) has the molecular formula C26H27F3N8O2 and a molecular weight of 540.55 g/mol. Its IUPAC name is 2-[3-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
• PubChem CID: 171068069
• Molecular Formula: C26H27F3N8O2
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.22
• IUPAC Name: 2-[3-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
• SMILES: N#CCc1cc(CNCCCCOC2CN(c3cc(-n4cnnc4)cc4[nH]ncc34)C2)cc(OC(F)(F)F)c1
• InChI: InChI=1S/C26H27F3N8O2/c27-26(28,29)39-21-8-18(3-4-30)7-19(9-21)12-31-5-1-2-6-38-22-14-36(15-22)25-11-20(37-16-33-34-17-37)10-24-23(25)13-32-35-24/h7-11,13,16-17,22,31H,1-3,5-6,12,14-15H2,(H,32,35)
• InChIKey: CKIXIIIIECUSFX-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 116.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	3.88
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-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile?

The IUPAC name of 2-[3-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile (CID 171068069) is 2-[3-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile.

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

The canonical SMILES for 2-[3-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile is N#CCc1cc(CNCCCCOC2CN(c3cc(-n4cnnc4)cc4[nH]ncc34)C2)cc(OC(F)(F)F)c1.

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

The InChIKey is CKIXIIIIECUSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O2/c27-26(28,29)39-21-8-18(3-4-30)7-19(9-21)12-31-5-1-2-6-38-22-14-36(15-22)25-11-20(37-16-33-34-17-37)10-24-23(25)13-32-35-24/h7-11,13,16-17,22,31H,1-3,5-6,12,14-15H2,(H,32,35).

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

2-[3-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile has a molecular weight of 540.55 g/mol, XLogP of 3.88, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 171068069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).