N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(trifluoromethyl)-1,2-benzoxazol-6-amine

C13H7F3N6O — CID 134190197

IUPACN-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(trifluoromethyl)-1,2-benzoxazol-6-amine
SMILESFC(F)(F)c1noc2cc(Nc3[nH]nc4nccnc34)ccc12
InChIInChI=1S/C13H7F3N6O/c14-13(15,16)10-7-2-1-6(5-8(7)23-22-10)19-12-9-11(20-21-12)18-4-3-17-9/h1-5H,(H2,18,19,20,21)
InChIKeySPSQTJMWTGZDTB-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.26
Rot. Bonds2

About N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(trifluoromethyl)-1,2-benzoxazol-6-amine

N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(trifluoromethyl)-1,2-benzoxazol-6-amine (PubChem CID 134190197) has the molecular formula C13H7F3N6O and a molecular weight of 320.23 g/mol. Its IUPAC name is N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(trifluoromethyl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound NameN-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(trifluoromethyl)-1,2-benzoxazol-6-amine
PubChem CID134190197
Molecular FormulaC13H7F3N6O
Molecular Weight320.23 g/mol
Exact Mass320.06
IUPAC NameN-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(trifluoromethyl)-1,2-benzoxazol-6-amine
SMILESFC(F)(F)c1noc2cc(Nc3[nH]nc4nccnc34)ccc12
InChIInChI=1S/C13H7F3N6O/c14-13(15,16)10-7-2-1-6(5-8(7)23-22-10)19-12-9-11(20-21-12)18-4-3-17-9/h1-5H,(H2,18,19,20,21)
InChIKeySPSQTJMWTGZDTB-UHFFFAOYSA-N
XLogP3.26
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(trifluoromethyl)-1,2-benzoxazol-6-amine?
The IUPAC name of N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(trifluoromethyl)-1,2-benzoxazol-6-amine (CID 134190197) is N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(trifluoromethyl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(trifluoromethyl)-1,2-benzoxazol-6-amine?
The canonical SMILES for N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(trifluoromethyl)-1,2-benzoxazol-6-amine is FC(F)(F)c1noc2cc(Nc3[nH]nc4nccnc34)ccc12.
What is the InChIKey of N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(trifluoromethyl)-1,2-benzoxazol-6-amine?
The InChIKey is SPSQTJMWTGZDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N6O/c14-13(15,16)10-7-2-1-6(5-8(7)23-22-10)19-12-9-11(20-21-12)18-4-3-17-9/h1-5H,(H2,18,19,20,21).
What are the key properties of N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(trifluoromethyl)-1,2-benzoxazol-6-amine?
N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(trifluoromethyl)-1,2-benzoxazol-6-amine has a molecular weight of 320.23 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-3-(trifluoromethyl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).