2-ethylsulfanyl-3-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

C17H12F3N5O2S — CID 177236367

IUPAC2-ethylsulfanyl-3-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCCSc1nn2c(C(=O)O)ccnc2c1-c1cn2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C17H12F3N5O2S/c1-2-28-15-13(14-21-6-5-11(16(26)27)25(14)23-15)10-8-24-7-9(17(18,19)20)3-4-12(24)22-10/h3-8H,2H2,1H3,(H,26,27)
InChIKeyXBBGPXLZCSRETC-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.87
Rot. Bonds4

About 2-ethylsulfanyl-3-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

2-ethylsulfanyl-3-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 177236367) has the molecular formula C17H12F3N5O2S and a molecular weight of 407.38 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-3-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID177236367
Molecular FormulaC17H12F3N5O2S
Molecular Weight407.38 g/mol
Exact Mass407.07
IUPAC Name2-ethylsulfanyl-3-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCCSc1nn2c(C(=O)O)ccnc2c1-c1cn2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C17H12F3N5O2S/c1-2-28-15-13(14-21-6-5-11(16(26)27)25(14)23-15)10-8-24-7-9(17(18,19)20)3-4-12(24)22-10/h3-8H,2H2,1H3,(H,26,27)
InChIKeyXBBGPXLZCSRETC-UHFFFAOYSA-N
XLogP3.87
TPSA84.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-ethylsulfanyl-3-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 177236367) is 2-ethylsulfanyl-3-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-ethylsulfanyl-3-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-ethylsulfanyl-3-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is CCSc1nn2c(C(=O)O)ccnc2c1-c1cn2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of 2-ethylsulfanyl-3-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is XBBGPXLZCSRETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O2S/c1-2-28-15-13(14-21-6-5-11(16(26)27)25(14)23-15)10-8-24-7-9(17(18,19)20)3-4-12(24)22-10/h3-8H,2H2,1H3,(H,26,27).
What are the key properties of 2-ethylsulfanyl-3-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
2-ethylsulfanyl-3-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 407.38 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 177236367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).