ethyl 2-[2-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C17H17F3N6O3S — CID 16622560

IUPACethyl 2-[2-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)n1
InChIInChI=1S/C17H17F3N6O3S/c1-4-29-13(28)5-10-7-30-16(22-10)23-12(27)6-11-8(2)21-15-24-14(17(18,19)20)25-26(15)9(11)3/h7H,4-6H2,1-3H3,(H,22,23,27)
InChIKeyCDYIBKNFUHNAJE-UHFFFAOYSA-N
MW442.42 g/mol
LogP2.50
Rot. Bonds6

About ethyl 2-[2-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 16622560) has the molecular formula C17H17F3N6O3S and a molecular weight of 442.42 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID16622560
Molecular FormulaC17H17F3N6O3S
Molecular Weight442.42 g/mol
Exact Mass442.10
IUPAC Nameethyl 2-[2-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)n1
InChIInChI=1S/C17H17F3N6O3S/c1-4-29-13(28)5-10-7-30-16(22-10)23-12(27)6-11-8(2)21-15-24-14(17(18,19)20)25-26(15)9(11)3/h7H,4-6H2,1-3H3,(H,22,23,27)
InChIKeyCDYIBKNFUHNAJE-UHFFFAOYSA-N
XLogP2.50
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl [2-({[(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-1,3-thiazol-4-yl]acetate
CID 2150757
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 16622523
2-[2-[[2-[5,7-Dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]-1,3-thiazol-4-yl]acetamide
CID 16622600
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 17475576
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 17476788
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 18152911
Ethyl 2-[2-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19416290
Ethyl 2-[2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19447415
Ethyl 2-[2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19447615
Ethyl 2-[2-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19449374
Ethyl 2-[2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19455528
Ethyl 2-[2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19455830

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 16622560) is ethyl 2-[2-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)Cc2c(C)nc3nc(C(F)(F)F)nn3c2C)n1.
What is the InChIKey of ethyl 2-[2-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is CDYIBKNFUHNAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O3S/c1-4-29-13(28)5-10-7-30-16(22-10)23-12(27)6-11-8(2)21-15-24-14(17(18,19)20)25-26(15)9(11)3/h7H,4-6H2,1-3H3,(H,22,23,27).
What are the key properties of ethyl 2-[2-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 442.42 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 16622560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).