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

C16H13F4N5O3S — CID 19447615

IUPACethyl 2-[2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc3nc(C(F)F)cc(C(F)F)n3n2)n1
InChIInChI=1S/C16H13F4N5O3S/c1-2-28-12(26)3-7-6-29-16(21-7)23-15(27)9-5-11-22-8(13(17)18)4-10(14(19)20)25(11)24-9/h4-6,13-14H,2-3H2,1H3,(H,21,23,27)
InChIKeyTZWCTUAZSQKAMN-UHFFFAOYSA-N
MW431.37 g/mol
LogP3.42
Rot. Bonds7

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

ethyl 2-[2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19447615) has the molecular formula C16H13F4N5O3S and a molecular weight of 431.37 g/mol. Its IUPAC name is ethyl 2-[2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID19447615
Molecular FormulaC16H13F4N5O3S
Molecular Weight431.37 g/mol
Exact Mass431.07
IUPAC Nameethyl 2-[2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc3nc(C(F)F)cc(C(F)F)n3n2)n1
InChIInChI=1S/C16H13F4N5O3S/c1-2-28-12(26)3-7-6-29-16(21-7)23-15(27)9-5-11-22-8(13(17)18)4-10(14(19)20)25(11)24-9/h4-6,13-14H,2-3H2,1H3,(H,21,23,27)
InChIKeyTZWCTUAZSQKAMN-UHFFFAOYSA-N
XLogP3.42
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[2-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19447415
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-[(1-phenyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 52900111
ethyl 2-[2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19477527
ethyl 2-[2-[(1-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 19474564
ethyl 2-[2-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19514215
ethyl 2-[2-[(1-ethyl-5-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 19280753
ethyl 2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 129010827
ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate
CID 16637409
ethyl 2-[2-[[2-(1,3-difluoropropan-2-yloxy)-6-propan-2-yloxypyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 87420005
ethyl 2-[2-[(4-methyl-1,2-oxazole-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 66335727
ethyl 2-[2-(2-aminopropanoylamino)-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119262725

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 19447615) is ethyl 2-[2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2cc3nc(C(F)F)cc(C(F)F)n3n2)n1.
What is the InChIKey of ethyl 2-[2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is TZWCTUAZSQKAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N5O3S/c1-2-28-12(26)3-7-6-29-16(21-7)23-15(27)9-5-11-22-8(13(17)18)4-10(14(19)20)25(11)24-9/h4-6,13-14H,2-3H2,1H3,(H,21,23,27).
What are the key properties of ethyl 2-[2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 431.37 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19447615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).