ethyl 4-cyano-5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate

C17H14F2N6O3S — CID 4173682

IUPACethyl 4-cyano-5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c(C#N)c1C
InChIInChI=1S/C17H14F2N6O3S/c1-4-28-16(27)11-8(3)9(6-20)15(29-11)23-14(26)13-22-17-21-7(2)5-10(12(18)19)25(17)24-13/h5,12H,4H2,1-3H3,(H,23,26)
InChIKeyRYQYNYALJWHZRK-UHFFFAOYSA-N
MW420.40 g/mol
LogP3.04
Rot. Bonds5

About ethyl 4-cyano-5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 4173682) has the molecular formula C17H14F2N6O3S and a molecular weight of 420.40 g/mol. Its IUPAC name is ethyl 4-cyano-5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID4173682
Molecular FormulaC17H14F2N6O3S
Molecular Weight420.40 g/mol
Exact Mass420.08
IUPAC Nameethyl 4-cyano-5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c(C#N)c1C
InChIInChI=1S/C17H14F2N6O3S/c1-4-28-16(27)11-8(3)9(6-20)15(29-11)23-14(26)13-22-17-21-7(2)5-10(12(18)19)25(17)24-13/h5,12H,4H2,1-3H3,(H,23,26)
InChIKeyRYQYNYALJWHZRK-UHFFFAOYSA-N
XLogP3.04
TPSA122.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-cyano-5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate (CID 4173682) is ethyl 4-cyano-5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is RYQYNYALJWHZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N6O3S/c1-4-28-16(27)11-8(3)9(6-20)15(29-11)23-14(26)13-22-17-21-7(2)5-10(12(18)19)25(17)24-13/h5,12H,4H2,1-3H3,(H,23,26).
What are the key properties of ethyl 4-cyano-5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 420.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4173682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).