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

C17H13F2N5 — CID 134191505

IUPAC1-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine
SMILESCC(F)(F)c1nccc2cc(Nc3[nH]nc4ncccc34)ccc12
InChIInChI=1S/C17H13F2N5/c1-17(18,19)14-12-5-4-11(9-10(12)6-8-20-14)22-16-13-3-2-7-21-15(13)23-24-16/h2-9H,1H3,(H2,21,22,23,24)
InChIKeyNXLJIEOFBXVJTF-UHFFFAOYSA-N
MW325.32 g/mol
LogP4.36
Rot. Bonds3

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

1-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine (PubChem CID 134191505) has the molecular formula C17H13F2N5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine
PubChem CID134191505
Molecular FormulaC17H13F2N5
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name1-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine
SMILESCC(F)(F)c1nccc2cc(Nc3[nH]nc4ncccc34)ccc12
InChIInChI=1S/C17H13F2N5/c1-17(18,19)14-12-5-4-11(9-10(12)6-8-20-14)22-16-13-3-2-7-21-15(13)23-24-16/h2-9H,1H3,(H2,21,22,23,24)
InChIKeyNXLJIEOFBXVJTF-UHFFFAOYSA-N
XLogP4.36
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine?
The IUPAC name of 1-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine (CID 134191505) is 1-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine.
What is the SMILES notation for 1-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine?
The canonical SMILES for 1-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine is CC(F)(F)c1nccc2cc(Nc3[nH]nc4ncccc34)ccc12.
What is the InChIKey of 1-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine?
The InChIKey is NXLJIEOFBXVJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5/c1-17(18,19)14-12-5-4-11(9-10(12)6-8-20-14)22-16-13-3-2-7-21-15(13)23-24-16/h2-9H,1H3,(H2,21,22,23,24).
What are the key properties of 1-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine?
1-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine has a molecular weight of 325.32 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine is sourced from PubChem (CID 134191505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).