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

C26H26F3N5O4 — CID 171066726

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

2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 171066726) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-[3-[[4-[2-[[6-(1,2-oxazol-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-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
• PubChem CID: 171066726
• Molecular Formula: C26H26F3N5O4
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.19
• IUPAC Name: 2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
• SMILES: N#CCc1cc(CNCCCCOCCOc2cc(-c3cnoc3)cc3[nH]ncc23)cc(OC(F)(F)F)c1
• InChI: InChI=1S/C26H26F3N5O4/c27-26(28,29)38-22-10-18(3-4-30)9-19(11-22)14-31-5-1-2-6-35-7-8-36-25-13-20(21-15-33-37-17-21)12-24-23(25)16-32-34-24/h9-13,15-17,31H,1-3,5-8,14H2,(H,32,34)
• InChIKey: JYZCQOUCXBTIHA-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 118.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	5.15
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-oxazol-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-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile (CID 171066726) is 2-[3-[[4-[2-[[6-(1,2-oxazol-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-oxazol-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-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile is N#CCc1cc(CNCCCCOCCOc2cc(-c3cnoc3)cc3[nH]ncc23)cc(OC(F)(F)F)c1.

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

The InChIKey is JYZCQOUCXBTIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c27-26(28,29)38-22-10-18(3-4-30)9-19(11-22)14-31-5-1-2-6-35-7-8-36-25-13-20(21-15-33-37-17-21)12-24-23(25)16-32-34-24/h9-13,15-17,31H,1-3,5-8,14H2,(H,32,34).

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

2-[3-[[4-[2-[[6-(1,2-oxazol-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 5.15, 14 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-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 171066726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).