2-[2-ethylsulfonyl-7-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole

C23H14F6N4O6S2 — CID 155390294

IUPAC2-[2-ethylsulfonyl-7-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1nn2c(-c3ccc(OC(F)(F)F)cc3)ccnc2c1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C23H14F6N4O6S2/c1-2-40(34,35)21-18(20-31-15-11-14(7-8-17(15)38-20)41(36,37)23(27,28)29)19-30-10-9-16(33(19)32-21)12-3-5-13(6-4-12)39-22(24,25)26/h3-11H,2H2,1H3
InChIKeyUYAJOEZEFVOQEH-UHFFFAOYSA-N
MW620.51 g/mol
LogP5.19
Rot. Bonds6

About 2-[2-ethylsulfonyl-7-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole

2-[2-ethylsulfonyl-7-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole (PubChem CID 155390294) has the molecular formula C23H14F6N4O6S2 and a molecular weight of 620.51 g/mol. Its IUPAC name is 2-[2-ethylsulfonyl-7-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-ethylsulfonyl-7-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
PubChem CID155390294
Molecular FormulaC23H14F6N4O6S2
Molecular Weight620.51 g/mol
Exact Mass620.03
IUPAC Name2-[2-ethylsulfonyl-7-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1nn2c(-c3ccc(OC(F)(F)F)cc3)ccnc2c1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C23H14F6N4O6S2/c1-2-40(34,35)21-18(20-31-15-11-14(7-8-17(15)38-20)41(36,37)23(27,28)29)19-30-10-9-16(33(19)32-21)12-3-5-13(6-4-12)39-22(24,25)26/h3-11H,2H2,1H3
InChIKeyUYAJOEZEFVOQEH-UHFFFAOYSA-N
XLogP5.19
TPSA133.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.51
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethylsulfonyl-7-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The IUPAC name of 2-[2-ethylsulfonyl-7-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole (CID 155390294) is 2-[2-ethylsulfonyl-7-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[2-ethylsulfonyl-7-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The canonical SMILES for 2-[2-ethylsulfonyl-7-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole is CCS(=O)(=O)c1nn2c(-c3ccc(OC(F)(F)F)cc3)ccnc2c1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-[2-ethylsulfonyl-7-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The InChIKey is UYAJOEZEFVOQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6N4O6S2/c1-2-40(34,35)21-18(20-31-15-11-14(7-8-17(15)38-20)41(36,37)23(27,28)29)19-30-10-9-16(33(19)32-21)12-3-5-13(6-4-12)39-22(24,25)26/h3-11H,2H2,1H3.
What are the key properties of 2-[2-ethylsulfonyl-7-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
2-[2-ethylsulfonyl-7-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole has a molecular weight of 620.51 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylsulfonyl-7-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole is sourced from PubChem (CID 155390294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).