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

C17H14F5N5O3S — CID 19455830

IUPACethyl 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
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc3nc(C)cc(C(F)(F)C(F)(F)F)n3n2)n1
InChIInChI=1S/C17H14F5N5O3S/c1-3-30-13(28)5-9-7-31-15(24-9)25-14(29)10-6-12-23-8(2)4-11(27(12)26-10)16(18,19)17(20,21)22/h4,6-7H,3,5H2,1-2H3,(H,24,25,29)
InChIKeyADKUDVBIEKZMAH-UHFFFAOYSA-N
MW463.39 g/mol
LogP3.51
Rot. Bonds6

About 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

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 (PubChem CID 19455830) has the molecular formula C17H14F5N5O3S and a molecular weight of 463.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID19455830
Molecular FormulaC17H14F5N5O3S
Molecular Weight463.39 g/mol
Exact Mass463.07
IUPAC Nameethyl 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
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc3nc(C)cc(C(F)(F)C(F)(F)F)n3n2)n1
InChIInChI=1S/C17H14F5N5O3S/c1-3-30-13(28)5-9-7-31-15(24-9)25-14(29)10-6-12-23-8(2)4-11(27(12)26-10)16(18,19)17(20,21)22/h4,6-7H,3,5H2,1-2H3,(H,24,25,29)
InChIKeyADKUDVBIEKZMAH-UHFFFAOYSA-N
XLogP3.51
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)Cc1csc(NC(=O)c2cc3nc(C)cc(C(F)(F)C(F)(F)F)n3n2)n1.
What is the InChIKey of 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?
The InChIKey is ADKUDVBIEKZMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N5O3S/c1-3-30-13(28)5-9-7-31-15(24-9)25-14(29)10-6-12-23-8(2)4-11(27(12)26-10)16(18,19)17(20,21)22/h4,6-7H,3,5H2,1-2H3,(H,24,25,29).
What are the key properties of 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?
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 has a molecular weight of 463.39 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19455830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).