5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-pyrimidin-2-yl-1,2,4-oxadiazol-3-amine

C20H9ClF6N8O — CID 87441729

IUPAC5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-pyrimidin-2-yl-1,2,4-oxadiazol-3-amine
SMILESFC(F)(F)c1ccc(-c2cc(C(F)(F)F)n3ncc(-c4nc(Nc5ncccn5)no4)c3n2)cc1Cl
InChIInChI=1S/C20H9ClF6N8O/c21-12-6-9(2-3-11(12)19(22,23)24)13-7-14(20(25,26)27)35-15(31-13)10(8-30-35)16-32-18(34-36-16)33-17-28-4-1-5-29-17/h1-8H,(H,28,29,33,34)
InChIKeyDCXTZKYSPBZMIC-UHFFFAOYSA-N
MW526.79 g/mol
LogP5.67
Rot. Bonds4

About 5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-pyrimidin-2-yl-1,2,4-oxadiazol-3-amine

5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-pyrimidin-2-yl-1,2,4-oxadiazol-3-amine (PubChem CID 87441729) has the molecular formula C20H9ClF6N8O and a molecular weight of 526.79 g/mol. Its IUPAC name is 5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-pyrimidin-2-yl-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-pyrimidin-2-yl-1,2,4-oxadiazol-3-amine
PubChem CID87441729
Molecular FormulaC20H9ClF6N8O
Molecular Weight526.79 g/mol
Exact Mass526.05
IUPAC Name5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-pyrimidin-2-yl-1,2,4-oxadiazol-3-amine
SMILESFC(F)(F)c1ccc(-c2cc(C(F)(F)F)n3ncc(-c4nc(Nc5ncccn5)no4)c3n2)cc1Cl
InChIInChI=1S/C20H9ClF6N8O/c21-12-6-9(2-3-11(12)19(22,23)24)13-7-14(20(25,26)27)35-15(31-13)10(8-30-35)16-32-18(34-36-16)33-17-28-4-1-5-29-17/h1-8H,(H,28,29,33,34)
InChIKeyDCXTZKYSPBZMIC-UHFFFAOYSA-N
XLogP5.67
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.79
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-pyrimidin-2-yl-1,2,4-oxadiazol-3-amine?
The IUPAC name of 5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-pyrimidin-2-yl-1,2,4-oxadiazol-3-amine (CID 87441729) is 5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-pyrimidin-2-yl-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-pyrimidin-2-yl-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-pyrimidin-2-yl-1,2,4-oxadiazol-3-amine is FC(F)(F)c1ccc(-c2cc(C(F)(F)F)n3ncc(-c4nc(Nc5ncccn5)no4)c3n2)cc1Cl.
What is the InChIKey of 5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-pyrimidin-2-yl-1,2,4-oxadiazol-3-amine?
The InChIKey is DCXTZKYSPBZMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9ClF6N8O/c21-12-6-9(2-3-11(12)19(22,23)24)13-7-14(20(25,26)27)35-15(31-13)10(8-30-35)16-32-18(34-36-16)33-17-28-4-1-5-29-17/h1-8H,(H,28,29,33,34).
What are the key properties of 5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-pyrimidin-2-yl-1,2,4-oxadiazol-3-amine?
5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-pyrimidin-2-yl-1,2,4-oxadiazol-3-amine has a molecular weight of 526.79 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-pyrimidin-2-yl-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 87441729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).