[3-ethyl-6-fluoro-1-(5-piperidin-4-yl-1,2,4-oxadiazol-3-yl)indazol-4-yl] 2,2,2-trifluoroacetate

C18H17F4N5O3 — CID 140635011

IUPAC[3-ethyl-6-fluoro-1-(5-piperidin-4-yl-1,2,4-oxadiazol-3-yl)indazol-4-yl] 2,2,2-trifluoroacetate
SMILESCCc1nn(-c2noc(C3CCNCC3)n2)c2cc(F)cc(OC(=O)C(F)(F)F)c12
InChIInChI=1S/C18H17F4N5O3/c1-2-11-14-12(7-10(19)8-13(14)29-16(28)18(20,21)22)27(25-11)17-24-15(30-26-17)9-3-5-23-6-4-9/h7-9,23H,2-6H2,1H3
InChIKeyBAYZTJRYFPMMDL-UHFFFAOYSA-N
MW427.36 g/mol
LogP3.04
Rot. Bonds4

About [3-ethyl-6-fluoro-1-(5-piperidin-4-yl-1,2,4-oxadiazol-3-yl)indazol-4-yl] 2,2,2-trifluoroacetate

[3-ethyl-6-fluoro-1-(5-piperidin-4-yl-1,2,4-oxadiazol-3-yl)indazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 140635011) has the molecular formula C18H17F4N5O3 and a molecular weight of 427.36 g/mol. Its IUPAC name is [3-ethyl-6-fluoro-1-(5-piperidin-4-yl-1,2,4-oxadiazol-3-yl)indazol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-ethyl-6-fluoro-1-(5-piperidin-4-yl-1,2,4-oxadiazol-3-yl)indazol-4-yl] 2,2,2-trifluoroacetate
PubChem CID140635011
Molecular FormulaC18H17F4N5O3
Molecular Weight427.36 g/mol
Exact Mass427.13
IUPAC Name[3-ethyl-6-fluoro-1-(5-piperidin-4-yl-1,2,4-oxadiazol-3-yl)indazol-4-yl] 2,2,2-trifluoroacetate
SMILESCCc1nn(-c2noc(C3CCNCC3)n2)c2cc(F)cc(OC(=O)C(F)(F)F)c12
InChIInChI=1S/C18H17F4N5O3/c1-2-11-14-12(7-10(19)8-13(14)29-16(28)18(20,21)22)27(25-11)17-24-15(30-26-17)9-3-5-23-6-4-9/h7-9,23H,2-6H2,1H3
InChIKeyBAYZTJRYFPMMDL-UHFFFAOYSA-N
XLogP3.04
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-6-fluoro-1-(5-piperidin-4-yl-1,2,4-oxadiazol-3-yl)indazol-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-ethyl-6-fluoro-1-(5-piperidin-4-yl-1,2,4-oxadiazol-3-yl)indazol-4-yl] 2,2,2-trifluoroacetate (CID 140635011) is [3-ethyl-6-fluoro-1-(5-piperidin-4-yl-1,2,4-oxadiazol-3-yl)indazol-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-ethyl-6-fluoro-1-(5-piperidin-4-yl-1,2,4-oxadiazol-3-yl)indazol-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-ethyl-6-fluoro-1-(5-piperidin-4-yl-1,2,4-oxadiazol-3-yl)indazol-4-yl] 2,2,2-trifluoroacetate is CCc1nn(-c2noc(C3CCNCC3)n2)c2cc(F)cc(OC(=O)C(F)(F)F)c12.
What is the InChIKey of [3-ethyl-6-fluoro-1-(5-piperidin-4-yl-1,2,4-oxadiazol-3-yl)indazol-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is BAYZTJRYFPMMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N5O3/c1-2-11-14-12(7-10(19)8-13(14)29-16(28)18(20,21)22)27(25-11)17-24-15(30-26-17)9-3-5-23-6-4-9/h7-9,23H,2-6H2,1H3.
What are the key properties of [3-ethyl-6-fluoro-1-(5-piperidin-4-yl-1,2,4-oxadiazol-3-yl)indazol-4-yl] 2,2,2-trifluoroacetate?
[3-ethyl-6-fluoro-1-(5-piperidin-4-yl-1,2,4-oxadiazol-3-yl)indazol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 427.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-6-fluoro-1-(5-piperidin-4-yl-1,2,4-oxadiazol-3-yl)indazol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140635011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).