N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine

C16H11F3N4O — CID 134190103

IUPACN-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine
SMILESCC(F)(F)c1coc2cc(Nc3[nH]nc4ncc(F)cc34)ccc12
InChIInChI=1S/C16H11F3N4O/c1-16(18,19)12-7-24-13-5-9(2-3-10(12)13)21-15-11-4-8(17)6-20-14(11)22-23-15/h2-7H,1H3,(H2,20,21,22,23)
InChIKeyUVIOVZJXHZZCRE-UHFFFAOYSA-N
MW332.29 g/mol
LogP4.70
Rot. Bonds3

About N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine

N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 134190103) has the molecular formula C16H11F3N4O and a molecular weight of 332.29 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine
PubChem CID134190103
Molecular FormulaC16H11F3N4O
Molecular Weight332.29 g/mol
Exact Mass332.09
IUPAC NameN-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine
SMILESCC(F)(F)c1coc2cc(Nc3[nH]nc4ncc(F)cc34)ccc12
InChIInChI=1S/C16H11F3N4O/c1-16(18,19)12-7-24-13-5-9(2-3-10(12)13)21-15-11-4-8(17)6-20-14(11)22-23-15/h2-7H,1H3,(H2,20,21,22,23)
InChIKeyUVIOVZJXHZZCRE-UHFFFAOYSA-N
XLogP4.70
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine?
The IUPAC name of N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine (CID 134190103) is N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine?
The canonical SMILES for N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine is CC(F)(F)c1coc2cc(Nc3[nH]nc4ncc(F)cc34)ccc12.
What is the InChIKey of N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine?
The InChIKey is UVIOVZJXHZZCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O/c1-16(18,19)12-7-24-13-5-9(2-3-10(12)13)21-15-11-4-8(17)6-20-14(11)22-23-15/h2-7H,1H3,(H2,20,21,22,23).
What are the key properties of N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine?
N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 332.29 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)-1-benzofuran-6-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 134190103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).