[(2R)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone

C21H31F3N4O2 — CID 136860155

IUPAC[(2R)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESCC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)[C@@H]3CCCO3)cc2N1
InChIInChI=1S/C21H31F3N4O2/c1-20(2,3)16-12-17(21(22,23)24)28-18(25-16)11-13(26-28)14-7-4-5-9-27(14)19(29)15-8-6-10-30-15/h11,14-17,25H,4-10,12H2,1-3H3/t14-,15+,16+,17-/m1/s1
InChIKeyGQRBACUTVIGEAX-LTIDMASMSA-N
MW428.50 g/mol
LogP4.45
Rot. Bonds2

About [(2R)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone

[(2R)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone (PubChem CID 136860155) has the molecular formula C21H31F3N4O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is [(2R)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
PubChem CID136860155
Molecular FormulaC21H31F3N4O2
Molecular Weight428.50 g/mol
Exact Mass428.24
IUPAC Name[(2R)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESCC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)[C@@H]3CCCO3)cc2N1
InChIInChI=1S/C21H31F3N4O2/c1-20(2,3)16-12-17(21(22,23)24)28-18(25-16)11-13(26-28)14-7-4-5-9-27(14)19(29)15-8-6-10-30-15/h11,14-17,25H,4-10,12H2,1-3H3/t14-,15+,16+,17-/m1/s1
InChIKeyGQRBACUTVIGEAX-LTIDMASMSA-N
XLogP4.45
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone with MolForge

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Related Compounds

[(2S)-oxolan-2-yl]-[(2R)-2-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 136891340
1-[(2S)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-methoxyethanone
CID 136860159
[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-cyclohexylmethanone
CID 136760247
(5S,7R)-5-tert-butyl-2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136761120
7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136760261
1-[(3S)-3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2R)-oxan-2-yl]ethanone
CID 137105896
(5S,7R)-5-tert-butyl-2-[(2S)-1-(pyridin-3-ylmethyl)piperidin-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136860172
cyclopropyl-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 136760487
1-[(2R)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 136892514
(1-methylpyrazol-4-yl)-[(2S)-2-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 136891349
1-[3-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-ethylbutan-1-one
CID 136671246
[(2S)-2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-4-pyridinyl)methanone
CID 136892469

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The IUPAC name of [(2R)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone (CID 136860155) is [(2R)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone.
What is the SMILES notation for [(2R)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The canonical SMILES for [(2R)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone is CC(C)(C)[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCCCN3C(=O)[C@@H]3CCCO3)cc2N1.
What is the InChIKey of [(2R)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The InChIKey is GQRBACUTVIGEAX-LTIDMASMSA-N. The full InChI is InChI=1S/C21H31F3N4O2/c1-20(2,3)16-12-17(21(22,23)24)28-18(25-16)11-13(26-28)14-7-4-5-9-27(14)19(29)15-8-6-10-30-15/h11,14-17,25H,4-10,12H2,1-3H3/t14-,15+,16+,17-/m1/s1.
What are the key properties of [(2R)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone?
[(2R)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 428.50 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(5S,7R)-5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 136860155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).