3-[2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-1,3-thiazol-4-yl]propanamide

C17H18F3N7O2S — CID 71912229

IUPAC3-[2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-1,3-thiazol-4-yl]propanamide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1nc(CCC(N)=O)cs1
InChIInChI=1S/C17H18F3N7O2S/c1-8-11(9(2)27-15(22-8)25-14(26-27)17(18,19)20)4-6-13(29)24-16-23-10(7-30-16)3-5-12(21)28/h7H,3-6H2,1-2H3,(H2,21,28)(H,23,24,29)
InChIKeyQOVIPAVJPNJPMI-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.21
Rot. Bonds7

About 3-[2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-1,3-thiazol-4-yl]propanamide

3-[2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-1,3-thiazol-4-yl]propanamide (PubChem CID 71912229) has the molecular formula C17H18F3N7O2S and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-[2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-1,3-thiazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-1,3-thiazol-4-yl]propanamide
PubChem CID71912229
Molecular FormulaC17H18F3N7O2S
Molecular Weight441.44 g/mol
Exact Mass441.12
IUPAC Name3-[2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-1,3-thiazol-4-yl]propanamide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1nc(CCC(N)=O)cs1
InChIInChI=1S/C17H18F3N7O2S/c1-8-11(9(2)27-15(22-8)25-14(26-27)17(18,19)20)4-6-13(29)24-16-23-10(7-30-16)3-5-12(21)28/h7H,3-6H2,1-2H3,(H2,21,28)(H,23,24,29)
InChIKeyQOVIPAVJPNJPMI-UHFFFAOYSA-N
XLogP2.21
TPSA128.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 15945543
N-(2-amino-1,3-thiazol-4-yl)-3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 3238939
3-(3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl)-N-(4-methylthiazol-2-yl)propanamide
CID 135885906
3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 20862969
3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 20863025
N-[5-(2,5-dimethyl-7-pentan-3-ylpyrazolo[1,5-c]pyrimidin-3-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
CID 87396252
N-[5-(2,5-dimethyl-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
CID 87456651
N-[5-(2,5-dimethyl-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide;hydroxylamine
CID 161569793
N-(4-methyl-1,3-thiazol-2-yl)-3-(2,4,8,10-tetramethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-3-yl)propanamide
CID 23602991
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 16343568
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 16622382
N-[4-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-2-yl]-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 16622401

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-1,3-thiazol-4-yl]propanamide?
The IUPAC name of 3-[2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-1,3-thiazol-4-yl]propanamide (CID 71912229) is 3-[2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-1,3-thiazol-4-yl]propanamide.
What is the SMILES notation for 3-[2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-1,3-thiazol-4-yl]propanamide?
The canonical SMILES for 3-[2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-1,3-thiazol-4-yl]propanamide is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1nc(CCC(N)=O)cs1.
What is the InChIKey of 3-[2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-1,3-thiazol-4-yl]propanamide?
The InChIKey is QOVIPAVJPNJPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7O2S/c1-8-11(9(2)27-15(22-8)25-14(26-27)17(18,19)20)4-6-13(29)24-16-23-10(7-30-16)3-5-12(21)28/h7H,3-6H2,1-2H3,(H2,21,28)(H,23,24,29).
What are the key properties of 3-[2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-1,3-thiazol-4-yl]propanamide?
3-[2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-1,3-thiazol-4-yl]propanamide has a molecular weight of 441.44 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 71912229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).