2-(2-ethylsulfonyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole

C20H13F3N6O5S2 — CID 177235975

IUPAC2-(2-ethylsulfonyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1nn2c(-c3ncccn3)ccnc2c1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C20H13F3N6O5S2/c1-2-35(30,31)19-15(17-26-9-6-13(29(17)28-19)16-24-7-3-8-25-16)18-27-12-10-11(4-5-14(12)34-18)36(32,33)20(21,22)23/h3-10H,2H2,1H3
InChIKeyOLAAQZMESVCODW-UHFFFAOYSA-N
MW538.49 g/mol
LogP3.08
Rot. Bonds5

About 2-(2-ethylsulfonyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole

2-(2-ethylsulfonyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole (PubChem CID 177235975) has the molecular formula C20H13F3N6O5S2 and a molecular weight of 538.49 g/mol. Its IUPAC name is 2-(2-ethylsulfonyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-ethylsulfonyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
PubChem CID177235975
Molecular FormulaC20H13F3N6O5S2
Molecular Weight538.49 g/mol
Exact Mass538.03
IUPAC Name2-(2-ethylsulfonyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1nn2c(-c3ncccn3)ccnc2c1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C20H13F3N6O5S2/c1-2-35(30,31)19-15(17-26-9-6-13(29(17)28-19)16-24-7-3-8-25-16)18-27-12-10-11(4-5-14(12)34-18)36(32,33)20(21,22)23/h3-10H,2H2,1H3
InChIKeyOLAAQZMESVCODW-UHFFFAOYSA-N
XLogP3.08
TPSA150.28 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[5-Ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]pyridin-2-yl]-1,2,4-triazol-3-amine
CID 118616191
2-[3-Ethylsulfonyl-6-(1,2,4-triazol-1-yl)pyridin-2-yl]-5-(trifluoromethyl)-1,3-benzoxazole
CID 118616200
2-[3-Ethylsulfonyl-6-(1,2,4-triazol-1-yl)pyridin-2-yl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 118616202
2-[3-Ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
CID 118616404
2-[3-Ethylsulfonyl-6-(1,2,4-triazol-1-yl)pyridin-2-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 118616661
2-[3-Ethylsulfonyl-6-(3-methyl-1,2,4-triazol-1-yl)pyridin-2-yl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 118616715
2-[6-(3-Chloro-1,2,4-triazol-1-yl)-3-ethylsulfonylpyridin-2-yl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 118616729
2-[6-(3-Chloro-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
CID 118616916
2-[3-Ethylsulfonyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 129028475
2-[3-Ethylsulfonyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
CID 132229322
2-[3-Ethylsulfonyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 132229386
2-[3-Ethylsulfanyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 132229423

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The IUPAC name of 2-(2-ethylsulfonyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole (CID 177235975) is 2-(2-ethylsulfonyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(2-ethylsulfonyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The canonical SMILES for 2-(2-ethylsulfonyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole is CCS(=O)(=O)c1nn2c(-c3ncccn3)ccnc2c1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-(2-ethylsulfonyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The InChIKey is OLAAQZMESVCODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6O5S2/c1-2-35(30,31)19-15(17-26-9-6-13(29(17)28-19)16-24-7-3-8-25-16)18-27-12-10-11(4-5-14(12)34-18)36(32,33)20(21,22)23/h3-10H,2H2,1H3.
What are the key properties of 2-(2-ethylsulfonyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
2-(2-ethylsulfonyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole has a molecular weight of 538.49 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole is sourced from PubChem (CID 177235975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).