[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C17H21F3N4O2 — CID 56755842

IUPAC[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCC[C@H]1CN(C(=O)c2cc3nc(C)cc(C(F)(F)F)n3n2)CC[C@@]1(C)O
InChIInChI=1S/C17H21F3N4O2/c1-4-11-9-23(6-5-16(11,3)26)15(25)12-8-14-21-10(2)7-13(17(18,19)20)24(14)22-12/h7-8,11,26H,4-6,9H2,1-3H3/t11-,16+/m0/s1
InChIKeyHUSFCLIRVJXWSB-MEDUHNTESA-N
MW370.38 g/mol
LogP2.68
Rot. Bonds2

About [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 56755842) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID56755842
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCC[C@H]1CN(C(=O)c2cc3nc(C)cc(C(F)(F)F)n3n2)CC[C@@]1(C)O
InChIInChI=1S/C17H21F3N4O2/c1-4-11-9-23(6-5-16(11,3)26)15(25)12-8-14-21-10(2)7-13(17(18,19)20)24(14)22-12/h7-8,11,26H,4-6,9H2,1-3H3/t11-,16+/m0/s1
InChIKeyHUSFCLIRVJXWSB-MEDUHNTESA-N
XLogP2.68
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 56755842) is [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is CC[C@H]1CN(C(=O)c2cc3nc(C)cc(C(F)(F)F)n3n2)CC[C@@]1(C)O.
What is the InChIKey of [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is HUSFCLIRVJXWSB-MEDUHNTESA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-4-11-9-23(6-5-16(11,3)26)15(25)12-8-14-21-10(2)7-13(17(18,19)20)24(14)22-12/h7-8,11,26H,4-6,9H2,1-3H3/t11-,16+/m0/s1.
What are the key properties of [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 370.38 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 56755842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).