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

C17H17F2N5O3S — CID 995317

IUPACethyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc(C)c1C
InChIInChI=1S/C17H17F2N5O3S/c1-5-27-16(26)11-8(3)9(4)28-15(11)22-14(25)13-21-17-20-7(2)6-10(12(18)19)24(17)23-13/h6,12H,5H2,1-4H3,(H,22,25)
InChIKeyGVKUGCOOPXMGFN-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.48
Rot. Bonds5

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

ethyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 995317) has the molecular formula C17H17F2N5O3S and a molecular weight of 409.42 g/mol. Its IUPAC name is ethyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID995317
Molecular FormulaC17H17F2N5O3S
Molecular Weight409.42 g/mol
Exact Mass409.10
IUPAC Nameethyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc(C)c1C
InChIInChI=1S/C17H17F2N5O3S/c1-5-27-16(26)11-8(3)9(4)28-15(11)22-14(25)13-21-17-20-7(2)6-10(12(18)19)24(17)23-13/h6,12H,5H2,1-4H3,(H,22,25)
InChIKeyGVKUGCOOPXMGFN-UHFFFAOYSA-N
XLogP3.48
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 995317) is ethyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is GVKUGCOOPXMGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O3S/c1-5-27-16(26)11-8(3)9(4)28-15(11)22-14(25)13-21-17-20-7(2)6-10(12(18)19)24(17)23-13/h6,12H,5H2,1-4H3,(H,22,25).
What are the key properties of ethyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 409.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 995317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).