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

C14H10F2N6O — CID 134190207

IUPAC3-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
SMILESCC(F)(F)c1noc2cc(Nc3[nH]nc4nccnc34)ccc12
InChIInChI=1S/C14H10F2N6O/c1-14(15,16)11-8-3-2-7(6-9(8)23-22-11)19-13-10-12(20-21-13)18-5-4-17-10/h2-6H,1H3,(H2,18,19,20,21)
InChIKeyQGAIPAMDWOIIIV-UHFFFAOYSA-N
MW316.27 g/mol
LogP3.35
Rot. Bonds3

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

3-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 134190207) has the molecular formula C14H10F2N6O and a molecular weight of 316.27 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
PubChem CID134190207
Molecular FormulaC14H10F2N6O
Molecular Weight316.27 g/mol
Exact Mass316.09
IUPAC Name3-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
SMILESCC(F)(F)c1noc2cc(Nc3[nH]nc4nccnc34)ccc12
InChIInChI=1S/C14H10F2N6O/c1-14(15,16)11-8-3-2-7(6-9(8)23-22-11)19-13-10-12(20-21-13)18-5-4-17-10/h2-6H,1H3,(H2,18,19,20,21)
InChIKeyQGAIPAMDWOIIIV-UHFFFAOYSA-N
XLogP3.35
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
The IUPAC name of 3-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine (CID 134190207) is 3-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine is CC(F)(F)c1noc2cc(Nc3[nH]nc4nccnc34)ccc12.
What is the InChIKey of 3-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
The InChIKey is QGAIPAMDWOIIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N6O/c1-14(15,16)11-8-3-2-7(6-9(8)23-22-11)19-13-10-12(20-21-13)18-5-4-17-10/h2-6H,1H3,(H2,18,19,20,21).
What are the key properties of 3-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
3-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 316.27 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).