[5-(1-adamantyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone

C25H31F3N4O2 — CID 167206052

IUPAC[5-(1-adamantyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CC(O)CCN1C(=O)c1cc2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)(F)F)n2n1
InChIInChI=1S/C25H31F3N4O2/c1-23(2)13-17(33)3-4-31(23)22(34)18-8-21-29-19(9-20(25(26,27)28)32(21)30-18)24-10-14-5-15(11-24)7-16(6-14)12-24/h8-9,14-17,33H,3-7,10-13H2,1-2H3
InChIKeyOURSTCMLLJHJML-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.59
Rot. Bonds2

About [5-(1-adamantyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone

[5-(1-adamantyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone (PubChem CID 167206052) has the molecular formula C25H31F3N4O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is [5-(1-adamantyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(1-adamantyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone
PubChem CID167206052
Molecular FormulaC25H31F3N4O2
Molecular Weight476.54 g/mol
Exact Mass476.24
IUPAC Name[5-(1-adamantyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CC(O)CCN1C(=O)c1cc2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)(F)F)n2n1
InChIInChI=1S/C25H31F3N4O2/c1-23(2)13-17(33)3-4-31(23)22(34)18-8-21-29-19(9-20(25(26,27)28)32(21)30-18)24-10-14-5-15(11-24)7-16(6-14)12-24/h8-9,14-17,33H,3-7,10-13H2,1-2H3
InChIKeyOURSTCMLLJHJML-UHFFFAOYSA-N
XLogP4.59
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(1-adamantyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [5-(1-adamantyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone (CID 167206052) is [5-(1-adamantyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(1-adamantyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(1-adamantyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone is CC1(C)CC(O)CCN1C(=O)c1cc2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)(F)F)n2n1.
What is the InChIKey of [5-(1-adamantyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone?
The InChIKey is OURSTCMLLJHJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O2/c1-23(2)13-17(33)3-4-31(23)22(34)18-8-21-29-19(9-20(25(26,27)28)32(21)30-18)24-10-14-5-15(11-24)7-16(6-14)12-24/h8-9,14-17,33H,3-7,10-13H2,1-2H3.
What are the key properties of [5-(1-adamantyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone?
[5-(1-adamantyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone has a molecular weight of 476.54 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-adamantyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 167206052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).