ethyl 4-cyano-5-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-methylthiophene-2-carboxylate

C20H19F3N6O3S — CID 55433702

IUPACethyl 4-cyano-5-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)c(C#N)c1C
InChIInChI=1S/C20H19F3N6O3S/c1-5-32-17(31)15-9(2)13(8-24)16(33-15)26-14(30)7-6-12-10(3)25-19-27-18(20(21,22)23)28-29(19)11(12)4/h5-7H2,1-4H3,(H,26,30)
InChIKeyGEKYZKWXKRWAJP-UHFFFAOYSA-N
MW480.47 g/mol
LogP3.75
Rot. Bonds6

About ethyl 4-cyano-5-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-methylthiophene-2-carboxylate (PubChem CID 55433702) has the molecular formula C20H19F3N6O3S and a molecular weight of 480.47 g/mol. Its IUPAC name is ethyl 4-cyano-5-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-methylthiophene-2-carboxylate
PubChem CID55433702
Molecular FormulaC20H19F3N6O3S
Molecular Weight480.47 g/mol
Exact Mass480.12
IUPAC Nameethyl 4-cyano-5-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)c(C#N)c1C
InChIInChI=1S/C20H19F3N6O3S/c1-5-32-17(31)15-9(2)13(8-24)16(33-15)26-14(30)7-6-12-10(3)25-19-27-18(20(21,22)23)28-29(19)11(12)4/h5-7H2,1-4H3,(H,26,30)
InChIKeyGEKYZKWXKRWAJP-UHFFFAOYSA-N
XLogP3.75
TPSA122.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-cyano-5-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 37115162
2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 55433497
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-phenylpropanamide
CID 17460504
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
CID 17476485
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-pentan-3-ylpropanamide
CID 134030154
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylbutan-2-yl)propanamide
CID 51265365
2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]butanoic acid
CID 119223730
[2-(4-ethylanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46638720
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
ethyl 4-[[2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetyl]amino]benzoate
CID 24615574
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(6-methoxy-3-pyridinyl)propanamide
CID 26737067

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-methylthiophene-2-carboxylate (CID 55433702) is ethyl 4-cyano-5-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-methylthiophene-2-carboxylate?
The InChIKey is GEKYZKWXKRWAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O3S/c1-5-32-17(31)15-9(2)13(8-24)16(33-15)26-14(30)7-6-12-10(3)25-19-27-18(20(21,22)23)28-29(19)11(12)4/h5-7H2,1-4H3,(H,26,30).
What are the key properties of ethyl 4-cyano-5-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-methylthiophene-2-carboxylate has a molecular weight of 480.47 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 55433702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).