tert-butyl 4-[3-(6,7-difluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

C22H27F2N5O3 — CID 142718934

IUPACtert-butyl 4-[3-(6,7-difluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)c1nn(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c2c(F)c(F)ccc12
InChIInChI=1S/C22H27F2N5O3/c1-12(2)17-14-6-7-15(23)16(24)18(14)29(26-17)20-25-19(32-27-20)13-8-10-28(11-9-13)21(30)31-22(3,4)5/h6-7,12-13H,8-11H2,1-5H3
InChIKeyGVRYTRGTNUGGIJ-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.92
Rot. Bonds3

About tert-butyl 4-[3-(6,7-difluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(6,7-difluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (PubChem CID 142718934) has the molecular formula C22H27F2N5O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is tert-butyl 4-[3-(6,7-difluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(6,7-difluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
PubChem CID142718934
Molecular FormulaC22H27F2N5O3
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC Nametert-butyl 4-[3-(6,7-difluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)c1nn(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c2c(F)c(F)ccc12
InChIInChI=1S/C22H27F2N5O3/c1-12(2)17-14-6-7-15(23)16(24)18(14)29(26-17)20-25-19(32-27-20)13-8-10-28(11-9-13)21(30)31-22(3,4)5/h6-7,12-13H,8-11H2,1-5H3
InChIKeyGVRYTRGTNUGGIJ-UHFFFAOYSA-N
XLogP4.92
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.92
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-(6,7-difluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(6,7-difluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (CID 142718934) is tert-butyl 4-[3-(6,7-difluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(6,7-difluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(6,7-difluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is CC(C)c1nn(-c2noc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c2c(F)c(F)ccc12.
What is the InChIKey of tert-butyl 4-[3-(6,7-difluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The InChIKey is GVRYTRGTNUGGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O3/c1-12(2)17-14-6-7-15(23)16(24)18(14)29(26-17)20-25-19(32-27-20)13-8-10-28(11-9-13)21(30)31-22(3,4)5/h6-7,12-13H,8-11H2,1-5H3.
What are the key properties of tert-butyl 4-[3-(6,7-difluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(6,7-difluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 447.49 g/mol, XLogP of 4.92, 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-(6,7-difluoro-3-propan-2-ylindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142718934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).