(3,3-dimethylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C22H23F3N4O2 — CID 135300261

IUPAC(3,3-dimethylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC(C)(C)C4)cc3n2)cc1
InChIInChI=1S/C22H23F3N4O2/c1-21(2)9-4-10-28(13-21)20(30)17-12-19-26-16(14-5-7-15(31-3)8-6-14)11-18(22(23,24)25)29(19)27-17/h5-8,11-12H,4,9-10,13H2,1-3H3
InChIKeyHQIAZBRMXMGPBK-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.69
Rot. Bonds3

About (3,3-dimethylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

(3,3-dimethylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 135300261) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is (3,3-dimethylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(3,3-dimethylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID135300261
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name(3,3-dimethylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC(C)(C)C4)cc3n2)cc1
InChIInChI=1S/C22H23F3N4O2/c1-21(2)9-4-10-28(13-21)20(30)17-12-19-26-16(14-5-7-15(31-3)8-6-14)11-18(22(23,24)25)29(19)27-17/h5-8,11-12H,4,9-10,13H2,1-3H3
InChIKeyHQIAZBRMXMGPBK-UHFFFAOYSA-N
XLogP4.69
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of (3,3-dimethylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 135300261) is (3,3-dimethylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for (3,3-dimethylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for (3,3-dimethylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC(C)(C)C4)cc3n2)cc1.
What is the InChIKey of (3,3-dimethylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is HQIAZBRMXMGPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-21(2)9-4-10-28(13-21)20(30)17-12-19-26-16(14-5-7-15(31-3)8-6-14)11-18(22(23,24)25)29(19)27-17/h5-8,11-12H,4,9-10,13H2,1-3H3.
What are the key properties of (3,3-dimethylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
(3,3-dimethylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 432.45 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylpiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 135300261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).