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

C19H29F3N4O2 — CID 136860159

IUPAC1-[(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
SMILESCOCC(=O)N1CCCC[C@H]1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C(C)(C)C)N2
InChIInChI=1S/C19H29F3N4O2/c1-18(2,3)14-10-15(19(20,21)22)26-16(23-14)9-12(24-26)13-7-5-6-8-25(13)17(27)11-28-4/h9,13-15,23H,5-8,10-11H2,1-4H3/t13-,14-,15+/m0/s1
InChIKeyLIXXIXSRRJHDFF-SOUVJXGZSA-N
MW402.46 g/mol
LogP3.92
Rot. Bonds3

About 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

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 (PubChem CID 136860159) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID136860159
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC Name1-[(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
SMILESCOCC(=O)N1CCCC[C@H]1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C(C)(C)C)N2
InChIInChI=1S/C19H29F3N4O2/c1-18(2,3)14-10-15(19(20,21)22)26-16(23-14)9-12(24-26)13-7-5-6-8-25(13)17(27)11-28-4/h9,13-15,23H,5-8,10-11H2,1-4H3/t13-,14-,15+/m0/s1
InChIKeyLIXXIXSRRJHDFF-SOUVJXGZSA-N
XLogP3.92
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

[(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
1-[2-[(5R,7R)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 136760485
(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
[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-[(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-[(2S)-2-[(5R,7R)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 136850918
1-[(2S)-2-[(5S,7R)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-pyridin-2-ylethanone
CID 136891343
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
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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N1CCCC[C@H]1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C(C)(C)C)N2.
What is the InChIKey of 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?
The InChIKey is LIXXIXSRRJHDFF-SOUVJXGZSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-18(2,3)14-10-15(19(20,21)22)26-16(23-14)9-12(24-26)13-7-5-6-8-25(13)17(27)11-28-4/h9,13-15,23H,5-8,10-11H2,1-4H3/t13-,14-,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 402.46 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136860159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).