[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6R)-2,4,6-trimethylpiperidin-1-yl]methanone

C24H27F3N4O3 — CID 26869780

IUPAC[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6R)-2,4,6-trimethylpiperidin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4[C@H](C)CC(C)C[C@@H]4C)cc3n2)cc1OC
InChIInChI=1S/C24H27F3N4O3/c1-13-8-14(2)30(15(3)9-13)23(32)18-12-22-28-17(11-21(24(25,26)27)31(22)29-18)16-6-7-19(33-4)20(10-16)34-5/h6-7,10-15H,8-9H2,1-5H3/t13?,14-,15+
InChIKeyISORUJPEZBIVOA-GOOCMWNKSA-N
MW476.50 g/mol
LogP5.08
Rot. Bonds4

About [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6R)-2,4,6-trimethylpiperidin-1-yl]methanone

[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6R)-2,4,6-trimethylpiperidin-1-yl]methanone (PubChem CID 26869780) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6R)-2,4,6-trimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6R)-2,4,6-trimethylpiperidin-1-yl]methanone
PubChem CID26869780
Molecular FormulaC24H27F3N4O3
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC Name[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6R)-2,4,6-trimethylpiperidin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4[C@H](C)CC(C)C[C@@H]4C)cc3n2)cc1OC
InChIInChI=1S/C24H27F3N4O3/c1-13-8-14(2)30(15(3)9-13)23(32)18-12-22-28-17(11-21(24(25,26)27)31(22)29-18)16-6-7-19(33-4)20(10-16)34-5/h6-7,10-15H,8-9H2,1-5H3/t13?,14-,15+
InChIKeyISORUJPEZBIVOA-GOOCMWNKSA-N
XLogP5.08
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6R)-2,4,6-trimethylpiperidin-1-yl]methanone with MolForge

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Related Compounds

[(2S,4aR,6R,8aR)-2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 40733593
methyl 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1124532
[(4S,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 51707918
[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2R,6S)-2,4,6-trimethylpiperidin-1-yl]methanone
CID 1164970
2-bromo-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 118357233
[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 7122889
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 4236206
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone
CID 2872139
5-(3,4-dimethoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 156601278
5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 650903
2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2823490
5-(3,4-dimethoxyphenyl)-N-[3-(1-hydroxyethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 66810027

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6R)-2,4,6-trimethylpiperidin-1-yl]methanone?
The IUPAC name of [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6R)-2,4,6-trimethylpiperidin-1-yl]methanone (CID 26869780) is [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6R)-2,4,6-trimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6R)-2,4,6-trimethylpiperidin-1-yl]methanone?
The canonical SMILES for [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6R)-2,4,6-trimethylpiperidin-1-yl]methanone is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4[C@H](C)CC(C)C[C@@H]4C)cc3n2)cc1OC.
What is the InChIKey of [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6R)-2,4,6-trimethylpiperidin-1-yl]methanone?
The InChIKey is ISORUJPEZBIVOA-GOOCMWNKSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c1-13-8-14(2)30(15(3)9-13)23(32)18-12-22-28-17(11-21(24(25,26)27)31(22)29-18)16-6-7-19(33-4)20(10-16)34-5/h6-7,10-15H,8-9H2,1-5H3/t13?,14-,15+.
What are the key properties of [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6R)-2,4,6-trimethylpiperidin-1-yl]methanone?
[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6R)-2,4,6-trimethylpiperidin-1-yl]methanone has a molecular weight of 476.50 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6R)-2,4,6-trimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 26869780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).