ethyl 2-[2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C18H17F2N5O3S — CID 19455528

IUPACethyl 2-[2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc3nc(C4CC4)cc(C(F)F)n3n2)n1
InChIInChI=1S/C18H17F2N5O3S/c1-2-28-15(26)5-10-8-29-18(21-10)23-17(27)12-7-14-22-11(9-3-4-9)6-13(16(19)20)25(14)24-12/h6-9,16H,2-5H2,1H3,(H,21,23,27)
InChIKeyOMAWVWMPAMAOLO-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.36
Rot. Bonds7

About ethyl 2-[2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19455528) has the molecular formula C18H17F2N5O3S and a molecular weight of 421.43 g/mol. Its IUPAC name is ethyl 2-[2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID19455528
Molecular FormulaC18H17F2N5O3S
Molecular Weight421.43 g/mol
Exact Mass421.10
IUPAC Nameethyl 2-[2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc3nc(C4CC4)cc(C(F)F)n3n2)n1
InChIInChI=1S/C18H17F2N5O3S/c1-2-28-15(26)5-10-8-29-18(21-10)23-17(27)12-7-14-22-11(9-3-4-9)6-13(16(19)20)25(14)24-12/h6-9,16H,2-5H2,1H3,(H,21,23,27)
InChIKeyOMAWVWMPAMAOLO-UHFFFAOYSA-N
XLogP3.36
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 19455528) is ethyl 2-[2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2cc3nc(C4CC4)cc(C(F)F)n3n2)n1.
What is the InChIKey of ethyl 2-[2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is OMAWVWMPAMAOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O3S/c1-2-28-15(26)5-10-8-29-18(21-10)23-17(27)12-7-14-22-11(9-3-4-9)6-13(16(19)20)25(14)24-12/h6-9,16H,2-5H2,1H3,(H,21,23,27).
What are the key properties of ethyl 2-[2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 421.43 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19455528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).