tert-butyl 4-[5-oxo-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C22H27F3N6O4 — CID 137018217

IUPACtert-butyl 4-[5-oxo-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nc(CCCC(F)(F)F)no4)cnn23)CC1
InChIInChI=1S/C22H27F3N6O4/c1-21(2,3)34-20(33)30-9-6-13(7-10-30)15-11-17(32)28-18-14(12-26-31(15)18)19-27-16(29-35-19)5-4-8-22(23,24)25/h11-13H,4-10H2,1-3H3,(H,28,32)
InChIKeyRHLWEWDLCBTUPR-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.07
Rot. Bonds5

About tert-butyl 4-[5-oxo-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[5-oxo-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137018217) has the molecular formula C22H27F3N6O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is tert-butyl 4-[5-oxo-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-oxo-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137018217
Molecular FormulaC22H27F3N6O4
Molecular Weight496.49 g/mol
Exact Mass496.20
IUPAC Nametert-butyl 4-[5-oxo-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nc(CCCC(F)(F)F)no4)cnn23)CC1
InChIInChI=1S/C22H27F3N6O4/c1-21(2,3)34-20(33)30-9-6-13(7-10-30)15-11-17(32)28-18-14(12-26-31(15)18)19-27-16(29-35-19)5-4-8-22(23,24)25/h11-13H,4-10H2,1-3H3,(H,28,32)
InChIKeyRHLWEWDLCBTUPR-UHFFFAOYSA-N
XLogP4.07
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[5-oxo-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

US10118930, Example 388
CID 137018434
US10118930, Example 391
CID 137018475
US10118930, Example 392
CID 137018681
US10118930, Example 192
CID 137018727
US10118930, Example 390
CID 137018754
US10118930, Example 105
CID 137018264
US10118930, Example 107
CID 137018266
US10118930, Example 108
CID 137018269
US10118930, Example 191
CID 137018281
US10118930, Example 262
CID 137018310
US10118930, Example 257
CID 137018314
US10118930, Example 212
CID 137018352

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-oxo-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-oxo-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137018217) is tert-butyl 4-[5-oxo-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-oxo-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-oxo-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nc(CCCC(F)(F)F)no4)cnn23)CC1.
What is the InChIKey of tert-butyl 4-[5-oxo-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is RHLWEWDLCBTUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O4/c1-21(2,3)34-20(33)30-9-6-13(7-10-30)15-11-17(32)28-18-14(12-26-31(15)18)19-27-16(29-35-19)5-4-8-22(23,24)25/h11-13H,4-10H2,1-3H3,(H,28,32).
What are the key properties of tert-butyl 4-[5-oxo-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-oxo-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 496.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-oxo-3-[3-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137018217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).