[(2S)-2-[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone

C22H26F3N5O2 — CID 92597389

IUPAC[(2S)-2-[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCCC[C@H]2c2cc3nc(C(C)(C)C)cc(C(F)(F)F)n3n2)o1
InChIInChI=1S/C22H26F3N5O2/c1-12-19(32-13(2)26-12)20(31)29-9-7-6-8-15(29)14-10-18-27-16(21(3,4)5)11-17(22(23,24)25)30(18)28-14/h10-11,15H,6-9H2,1-5H3/t15-/m0/s1
InChIKeyBDVFEOSWCHWUAC-HNNXBMFYSA-N
MW449.48 g/mol
LogP5.02
Rot. Bonds2

About [(2S)-2-[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone

[(2S)-2-[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone (PubChem CID 92597389) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is [(2S)-2-[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
PubChem CID92597389
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Name[(2S)-2-[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCCC[C@H]2c2cc3nc(C(C)(C)C)cc(C(F)(F)F)n3n2)o1
InChIInChI=1S/C22H26F3N5O2/c1-12-19(32-13(2)26-12)20(31)29-9-7-6-8-15(29)14-10-18-27-16(21(3,4)5)11-17(22(23,24)25)30(18)28-14/h10-11,15H,6-9H2,1-5H3/t15-/m0/s1
InChIKeyBDVFEOSWCHWUAC-HNNXBMFYSA-N
XLogP5.02
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,4-dimethyl-1,3-thiazol-5-yl)-[(2S)-2-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 92597695
[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 110222361
[2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110222467
3-(2-methylimidazol-1-yl)-1-[2-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 110222380
tert-butyl 1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidine-2-carboxylate
CID 122156570
[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 110222447
2-(3,5-dimethylpyrazol-1-yl)-1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110222345
1-[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 92588835
1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 46955728
(6-methyl-3-pyridinyl)-[(2R)-2-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 92558857
(5S)-5-[(2R)-2-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 92580950
[(2S)-2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 92588815

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [(2S)-2-[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone (CID 92597389) is [(2S)-2-[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [(2S)-2-[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [(2S)-2-[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone is Cc1nc(C)c(C(=O)N2CCCC[C@H]2c2cc3nc(C(C)(C)C)cc(C(F)(F)F)n3n2)o1.
What is the InChIKey of [(2S)-2-[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
The InChIKey is BDVFEOSWCHWUAC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c1-12-19(32-13(2)26-12)20(31)29-9-7-6-8-15(29)14-10-18-27-16(21(3,4)5)11-17(22(23,24)25)30(18)28-14/h10-11,15H,6-9H2,1-5H3/t15-/m0/s1.
What are the key properties of [(2S)-2-[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone?
[(2S)-2-[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone has a molecular weight of 449.48 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 92597389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).