tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

C21H26FN5O3 — CID 71089874

IUPACtert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCCc1nn(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c2cc(F)ccc12
InChIInChI=1S/C21H26FN5O3/c1-5-16-15-7-6-14(22)12-17(15)27(24-16)19-23-18(30-25-19)13-8-10-26(11-9-13)20(28)29-21(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyPYBBNYBKYDNQCN-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.22
Rot. Bonds3

About tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (PubChem CID 71089874) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
PubChem CID71089874
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Nametert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCCc1nn(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c2cc(F)ccc12
InChIInChI=1S/C21H26FN5O3/c1-5-16-15-7-6-14(22)12-17(15)27(24-16)19-23-18(30-25-19)13-8-10-26(11-9-13)20(28)29-21(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyPYBBNYBKYDNQCN-UHFFFAOYSA-N
XLogP4.22
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (CID 71089874) is tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is CCc1nn(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c2cc(F)ccc12.
What is the InChIKey of tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The InChIKey is PYBBNYBKYDNQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-5-16-15-7-6-14(22)12-17(15)27(24-16)19-23-18(30-25-19)13-8-10-26(11-9-13)20(28)29-21(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(3-ethyl-6-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71089874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).