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

C15H11F2N5O — CID 134190034

IUPACN-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine
SMILESCC(F)(F)c1coc2cc(Nc3[nH]nc4nccnc34)ccc12
InChIInChI=1S/C15H11F2N5O/c1-15(16,17)10-7-23-11-6-8(2-3-9(10)11)20-14-12-13(21-22-14)19-5-4-18-12/h2-7H,1H3,(H2,19,20,21,22)
InChIKeyJQFURNMUZVQFPG-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.95
Rot. Bonds3

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

N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine (PubChem CID 134190034) has the molecular formula C15H11F2N5O and a molecular weight of 315.28 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine
PubChem CID134190034
Molecular FormulaC15H11F2N5O
Molecular Weight315.28 g/mol
Exact Mass315.09
IUPAC NameN-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine
SMILESCC(F)(F)c1coc2cc(Nc3[nH]nc4nccnc34)ccc12
InChIInChI=1S/C15H11F2N5O/c1-15(16,17)10-7-23-11-6-8(2-3-9(10)11)20-14-12-13(21-22-14)19-5-4-18-12/h2-7H,1H3,(H2,19,20,21,22)
InChIKeyJQFURNMUZVQFPG-UHFFFAOYSA-N
XLogP3.95
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine?
The IUPAC name of N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine (CID 134190034) is N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine?
The canonical SMILES for N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine is CC(F)(F)c1coc2cc(Nc3[nH]nc4nccnc34)ccc12.
What is the InChIKey of N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine?
The InChIKey is JQFURNMUZVQFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N5O/c1-15(16,17)10-7-23-11-6-8(2-3-9(10)11)20-14-12-13(21-22-14)19-5-4-18-12/h2-7H,1H3,(H2,19,20,21,22).
What are the key properties of N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine?
N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine has a molecular weight of 315.28 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-2H-pyrazolo[3,4-b]pyrazin-3-amine is sourced from PubChem (CID 134190034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).