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

C20H20F3N5O3 — CID 26465909

IUPACethyl 4-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1
InChIInChI=1S/C20H20F3N5O3/c1-4-31-17(30)13-5-7-14(8-6-13)25-16(29)10-9-15-11(2)24-19-26-18(20(21,22)23)27-28(19)12(15)3/h5-8H,4,9-10H2,1-3H3,(H,25,29)
InChIKeyVYQKRDVRUQPYFX-UHFFFAOYSA-N
MW435.41 g/mol
LogP3.51
Rot. Bonds6

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

ethyl 4-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate (PubChem CID 26465909) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is ethyl 4-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate
PubChem CID26465909
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Nameethyl 4-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1
InChIInChI=1S/C20H20F3N5O3/c1-4-31-17(30)13-5-7-14(8-6-13)25-16(29)10-9-15-11(2)24-19-26-18(20(21,22)23)27-28(19)12(15)3/h5-8H,4,9-10H2,1-3H3,(H,25,29)
InChIKeyVYQKRDVRUQPYFX-UHFFFAOYSA-N
XLogP3.51
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

Stk008107
CID 694929
Methyl 2-({[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)benzoate
CID 2164709
Methyl 4-((5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino)benzoate
CID 654302
Ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 734458
ethyl 4-[(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate
CID 660250
Methyl 2-({[7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)benzoate
CID 1093900
Ethyl 4-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 661115
1,3-dimethyl-N-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-b]quinolin-4-amine
CID 11674624
Ethyl 4-(3-{1,3,4,6-tetramethyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamido)benzoate
CID 16012630
US9873709, Example 2-264
CID 117950892
Ethyl 4-[(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)amino]benzoate
CID 974227
Diethyl 4,4'-[(6-methylpyrimidine-2,4-diyl)diimino]dibenzoate
CID 1858265

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate (CID 26465909) is ethyl 4-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)cc1.
What is the InChIKey of ethyl 4-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate?
The InChIKey is VYQKRDVRUQPYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-4-31-17(30)13-5-7-14(8-6-13)25-16(29)10-9-15-11(2)24-19-26-18(20(21,22)23)27-28(19)12(15)3/h5-8H,4,9-10H2,1-3H3,(H,25,29).
What are the key properties of ethyl 4-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate?
ethyl 4-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate has a molecular weight of 435.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate is sourced from PubChem (CID 26465909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).