2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C19H20F3N7O — CID 16621123

IUPAC2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H20F3N7O/c1-12-14(13(2)29-18(24-12)25-17(26-29)19(20,21)22)11-16(30)28-9-7-27(8-10-28)15-5-3-4-6-23-15/h3-6H,7-11H2,1-2H3
InChIKeyYJQURFAPAOHYPY-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.05
Rot. Bonds3

About 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 16621123) has the molecular formula C19H20F3N7O and a molecular weight of 419.41 g/mol. Its IUPAC name is 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID16621123
Molecular FormulaC19H20F3N7O
Molecular Weight419.41 g/mol
Exact Mass419.17
IUPAC Name2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H20F3N7O/c1-12-14(13(2)29-18(24-12)25-17(26-29)19(20,21)22)11-16(30)28-9-7-27(8-10-28)15-5-3-4-6-23-15/h3-6H,7-11H2,1-2H3
InChIKeyYJQURFAPAOHYPY-UHFFFAOYSA-N
XLogP2.05
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 16622258
2-(2,4-dimethyl-1,3-oxazol-5-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110680076
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
1-(4-pyridin-2-ylpiperazin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 47016242
2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 50750252
2-(3-methylquinolin-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110854935
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465
1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 36922021
2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8004063
2-(2-methoxy-4,5-dimethylphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110767938
1-(azepan-1-yl)-2-[5,7-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 50750167

Frequently Asked Questions

What is the IUPAC name of 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 16621123) is 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is YJQURFAPAOHYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O/c1-12-14(13(2)29-18(24-12)25-17(26-29)19(20,21)22)11-16(30)28-9-7-27(8-10-28)15-5-3-4-6-23-15/h3-6H,7-11H2,1-2H3.
What are the key properties of 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 419.41 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 16621123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).