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

C22H17F3N6O3S — CID 177235988

IUPAC2-(2-butyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
SMILESCCCCc1nn2c(-c3ncccn3)ccnc2c1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C22H17F3N6O3S/c1-2-3-5-14-18(20-28-11-8-16(31(20)30-14)19-26-9-4-10-27-19)21-29-15-12-13(6-7-17(15)34-21)35(32,33)22(23,24)25/h4,6-12H,2-3,5H2,1H3
InChIKeyHIHBEMXMINXZJS-UHFFFAOYSA-N
MW502.48 g/mol
LogP4.63
Rot. Bonds6

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

2-(2-butyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole (PubChem CID 177235988) has the molecular formula C22H17F3N6O3S and a molecular weight of 502.48 g/mol. Its IUPAC name is 2-(2-butyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-butyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
PubChem CID177235988
Molecular FormulaC22H17F3N6O3S
Molecular Weight502.48 g/mol
Exact Mass502.10
IUPAC Name2-(2-butyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
SMILESCCCCc1nn2c(-c3ncccn3)ccnc2c1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C22H17F3N6O3S/c1-2-3-5-14-18(20-28-11-8-16(31(20)30-14)19-26-9-4-10-27-19)21-29-15-12-13(6-7-17(15)34-21)35(32,33)22(23,24)25/h4,6-12H,2-3,5H2,1H3
InChIKeyHIHBEMXMINXZJS-UHFFFAOYSA-N
XLogP4.63
TPSA116.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-butyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The IUPAC name of 2-(2-butyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole (CID 177235988) is 2-(2-butyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(2-butyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The canonical SMILES for 2-(2-butyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole is CCCCc1nn2c(-c3ncccn3)ccnc2c1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-(2-butyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The InChIKey is HIHBEMXMINXZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O3S/c1-2-3-5-14-18(20-28-11-8-16(31(20)30-14)19-26-9-4-10-27-19)21-29-15-12-13(6-7-17(15)34-21)35(32,33)22(23,24)25/h4,6-12H,2-3,5H2,1H3.
What are the key properties of 2-(2-butyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
2-(2-butyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole has a molecular weight of 502.48 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyl-7-pyrimidin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole is sourced from PubChem (CID 177235988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).