2-[(E)-2-[(5-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione;2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione

C40H38F2N8O6 — CID 163517696

IUPAC2-[(E)-2-[(5-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione;2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione
SMILESCC(C)(C)N1CCc2nn(C/C(=C/F)CN3C(=O)c4ccccc4C3=O)cc2C1=O.O=C1NCCc2nn(C/C(=C/F)CN3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C22H23FN4O3.C18H15FN4O3/c1-22(2,3)27-9-8-18-17(21(27)30)13-25(24-18)11-14(10-23)12-26-19(28)15-6-4-5-7-16(15)20(26)29;19-7-11(8-22-10-14-15(21-22)5-6-20-16(14)24)9-23-17(25)12-3-1-2-4-13(12)18(23)26/h4-7,10,13H,8-9,11-12H2,1-3H3;1-4,7,10H,5-6,8-9H2,(H,20,24)/b14-10-;11-7-
InChIKeyDIDVXLKTSIHBMI-MMCDFFCYSA-N
MW764.79 g/mol
LogP4.15
Rot. Bonds8

About 2-[(E)-2-[(5-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione;2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione

2-[(E)-2-[(5-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione;2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione (PubChem CID 163517696) has the molecular formula C40H38F2N8O6 and a molecular weight of 764.79 g/mol. Its IUPAC name is 2-[(E)-2-[(5-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione;2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-2-[(5-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione;2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione
PubChem CID163517696
Molecular FormulaC40H38F2N8O6
Molecular Weight764.79 g/mol
Exact Mass764.29
IUPAC Name2-[(E)-2-[(5-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione;2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione
SMILESCC(C)(C)N1CCc2nn(C/C(=C/F)CN3C(=O)c4ccccc4C3=O)cc2C1=O.O=C1NCCc2nn(C/C(=C/F)CN3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C22H23FN4O3.C18H15FN4O3/c1-22(2,3)27-9-8-18-17(21(27)30)13-25(24-18)11-14(10-23)12-26-19(28)15-6-4-5-7-16(15)20(26)29;19-7-11(8-22-10-14-15(21-22)5-6-20-16(14)24)9-23-17(25)12-3-1-2-4-13(12)18(23)26/h4-7,10,13H,8-9,11-12H2,1-3H3;1-4,7,10H,5-6,8-9H2,(H,20,24)/b14-10-;11-7-
InChIKeyDIDVXLKTSIHBMI-MMCDFFCYSA-N
XLogP4.15
TPSA159.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.79
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(E)-2-[(5-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione;2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(5-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione;2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-2-[(5-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione;2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione (CID 163517696) is 2-[(E)-2-[(5-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione;2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-2-[(5-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione;2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-2-[(5-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione;2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione is CC(C)(C)N1CCc2nn(C/C(=C/F)CN3C(=O)c4ccccc4C3=O)cc2C1=O.O=C1NCCc2nn(C/C(=C/F)CN3C(=O)c4ccccc4C3=O)cc21.
What is the InChIKey of 2-[(E)-2-[(5-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione;2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione?
The InChIKey is DIDVXLKTSIHBMI-MMCDFFCYSA-N. The full InChI is InChI=1S/C22H23FN4O3.C18H15FN4O3/c1-22(2,3)27-9-8-18-17(21(27)30)13-25(24-18)11-14(10-23)12-26-19(28)15-6-4-5-7-16(15)20(26)29;19-7-11(8-22-10-14-15(21-22)5-6-20-16(14)24)9-23-17(25)12-3-1-2-4-13(12)18(23)26/h4-7,10,13H,8-9,11-12H2,1-3H3;1-4,7,10H,5-6,8-9H2,(H,20,24)/b14-10-;11-7-.
What are the key properties of 2-[(E)-2-[(5-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione;2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione?
2-[(E)-2-[(5-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione;2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione has a molecular weight of 764.79 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(5-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione;2-[(E)-3-fluoro-2-[(4-oxo-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-2-yl)methyl]prop-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 163517696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).