5-amino-1-(2,4-difluorophenyl)-3-pyridin-2-yl-6-pyridin-3-ylpyrazolo[4,5-g]isoquinoline-4,9-dione

C26H14F2N6O2 — CID 155568319

IUPAC5-amino-1-(2,4-difluorophenyl)-3-pyridin-2-yl-6-pyridin-3-ylpyrazolo[4,5-g]isoquinoline-4,9-dione
SMILESNc1c(-c2cccnc2)ncc2c1C(=O)c1c(-c3ccccn3)nn(-c3ccc(F)cc3F)c1C2=O
InChIInChI=1S/C26H14F2N6O2/c27-14-6-7-18(16(28)10-14)34-24-20(23(33-34)17-5-1-2-9-31-17)26(36)19-15(25(24)35)12-32-22(21(19)29)13-4-3-8-30-11-13/h1-12H,29H2
InChIKeyIOIRIAXEZBQMFS-UHFFFAOYSA-N
MW480.43 g/mol
LogP4.03
Rot. Bonds3

About 5-amino-1-(2,4-difluorophenyl)-3-pyridin-2-yl-6-pyridin-3-ylpyrazolo[4,5-g]isoquinoline-4,9-dione

5-amino-1-(2,4-difluorophenyl)-3-pyridin-2-yl-6-pyridin-3-ylpyrazolo[4,5-g]isoquinoline-4,9-dione (PubChem CID 155568319) has the molecular formula C26H14F2N6O2 and a molecular weight of 480.43 g/mol. Its IUPAC name is 5-amino-1-(2,4-difluorophenyl)-3-pyridin-2-yl-6-pyridin-3-ylpyrazolo[4,5-g]isoquinoline-4,9-dione.

Molecular Properties

Compound Name5-amino-1-(2,4-difluorophenyl)-3-pyridin-2-yl-6-pyridin-3-ylpyrazolo[4,5-g]isoquinoline-4,9-dione
PubChem CID155568319
Molecular FormulaC26H14F2N6O2
Molecular Weight480.43 g/mol
Exact Mass480.11
IUPAC Name5-amino-1-(2,4-difluorophenyl)-3-pyridin-2-yl-6-pyridin-3-ylpyrazolo[4,5-g]isoquinoline-4,9-dione
SMILESNc1c(-c2cccnc2)ncc2c1C(=O)c1c(-c3ccccn3)nn(-c3ccc(F)cc3F)c1C2=O
InChIInChI=1S/C26H14F2N6O2/c27-14-6-7-18(16(28)10-14)34-24-20(23(33-34)17-5-1-2-9-31-17)26(36)19-15(25(24)35)12-32-22(21(19)29)13-4-3-8-30-11-13/h1-12H,29H2
InChIKeyIOIRIAXEZBQMFS-UHFFFAOYSA-N
XLogP4.03
TPSA116.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2,4-difluorophenyl)-3-pyridin-2-yl-6-pyridin-3-ylpyrazolo[4,5-g]isoquinoline-4,9-dione?
The IUPAC name of 5-amino-1-(2,4-difluorophenyl)-3-pyridin-2-yl-6-pyridin-3-ylpyrazolo[4,5-g]isoquinoline-4,9-dione (CID 155568319) is 5-amino-1-(2,4-difluorophenyl)-3-pyridin-2-yl-6-pyridin-3-ylpyrazolo[4,5-g]isoquinoline-4,9-dione.
What is the SMILES notation for 5-amino-1-(2,4-difluorophenyl)-3-pyridin-2-yl-6-pyridin-3-ylpyrazolo[4,5-g]isoquinoline-4,9-dione?
The canonical SMILES for 5-amino-1-(2,4-difluorophenyl)-3-pyridin-2-yl-6-pyridin-3-ylpyrazolo[4,5-g]isoquinoline-4,9-dione is Nc1c(-c2cccnc2)ncc2c1C(=O)c1c(-c3ccccn3)nn(-c3ccc(F)cc3F)c1C2=O.
What is the InChIKey of 5-amino-1-(2,4-difluorophenyl)-3-pyridin-2-yl-6-pyridin-3-ylpyrazolo[4,5-g]isoquinoline-4,9-dione?
The InChIKey is IOIRIAXEZBQMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F2N6O2/c27-14-6-7-18(16(28)10-14)34-24-20(23(33-34)17-5-1-2-9-31-17)26(36)19-15(25(24)35)12-32-22(21(19)29)13-4-3-8-30-11-13/h1-12H,29H2.
What are the key properties of 5-amino-1-(2,4-difluorophenyl)-3-pyridin-2-yl-6-pyridin-3-ylpyrazolo[4,5-g]isoquinoline-4,9-dione?
5-amino-1-(2,4-difluorophenyl)-3-pyridin-2-yl-6-pyridin-3-ylpyrazolo[4,5-g]isoquinoline-4,9-dione has a molecular weight of 480.43 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2,4-difluorophenyl)-3-pyridin-2-yl-6-pyridin-3-ylpyrazolo[4,5-g]isoquinoline-4,9-dione is sourced from PubChem (CID 155568319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).