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

C24H26FN7O2 — CID 171066978

IUPAC2-[3-fluoro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]phenyl]acetonitrile
SMILESN#CCc1cc(F)cc(CNCCCCOCCOc2cc(-n3cnnc3)cc3[nH]ncc23)c1
InChIInChI=1S/C24H26FN7O2/c25-20-10-18(3-4-26)9-19(11-20)14-27-5-1-2-6-33-7-8-34-24-13-21(32-16-29-30-17-32)12-23-22(24)15-28-31-23/h9-13,15-17,27H,1-3,5-8,14H2,(H,28,31)
InChIKeyHIXZKHVGILQZRM-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.31
Rot. Bonds13

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

2-[3-fluoro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]phenyl]acetonitrile (PubChem CID 171066978) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-[3-fluoro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-fluoro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]phenyl]acetonitrile
PubChem CID171066978
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC Name2-[3-fluoro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]phenyl]acetonitrile
SMILESN#CCc1cc(F)cc(CNCCCCOCCOc2cc(-n3cnnc3)cc3[nH]ncc23)c1
InChIInChI=1S/C24H26FN7O2/c25-20-10-18(3-4-26)9-19(11-20)14-27-5-1-2-6-33-7-8-34-24-13-21(32-16-29-30-17-32)12-23-22(24)15-28-31-23/h9-13,15-17,27H,1-3,5-8,14H2,(H,28,31)
InChIKeyHIXZKHVGILQZRM-UHFFFAOYSA-N
XLogP3.31
TPSA113.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-fluoro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]phenyl]acetonitrile (CID 171066978) is 2-[3-fluoro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-fluoro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-fluoro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]phenyl]acetonitrile is N#CCc1cc(F)cc(CNCCCCOCCOc2cc(-n3cnnc3)cc3[nH]ncc23)c1.
What is the InChIKey of 2-[3-fluoro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]phenyl]acetonitrile?
The InChIKey is HIXZKHVGILQZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O2/c25-20-10-18(3-4-26)9-19(11-20)14-27-5-1-2-6-33-7-8-34-24-13-21(32-16-29-30-17-32)12-23-22(24)15-28-31-23/h9-13,15-17,27H,1-3,5-8,14H2,(H,28,31).
What are the key properties of 2-[3-fluoro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]phenyl]acetonitrile?
2-[3-fluoro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]phenyl]acetonitrile has a molecular weight of 463.52 g/mol, XLogP of 3.31, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]phenyl]acetonitrile is sourced from PubChem (CID 171066978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).