ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate

C24H23FN4O4S — CID 22322148

IUPACethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H23FN4O4S/c1-4-33-24(30)20-14-26-23-21(16(2)27-28(23)3)22(20)29(15-17-8-6-5-7-9-17)34(31,32)19-12-10-18(25)11-13-19/h5-14H,4,15H2,1-3H3
InChIKeyGDIOCHTWVNKOJS-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.99
Rot. Bonds7

About ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 22322148) has the molecular formula C24H23FN4O4S and a molecular weight of 482.54 g/mol. Its IUPAC name is ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID22322148
Molecular FormulaC24H23FN4O4S
Molecular Weight482.54 g/mol
Exact Mass482.14
IUPAC Nameethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H23FN4O4S/c1-4-33-24(30)20-14-26-23-21(16(2)27-28(23)3)22(20)29(15-17-8-6-5-7-9-17)34(31,32)19-12-10-18(25)11-13-19/h5-14H,4,15H2,1-3H3
InChIKeyGDIOCHTWVNKOJS-UHFFFAOYSA-N
XLogP3.99
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 22322148) is ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2C)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is GDIOCHTWVNKOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4S/c1-4-33-24(30)20-14-26-23-21(16(2)27-28(23)3)22(20)29(15-17-8-6-5-7-9-17)34(31,32)19-12-10-18(25)11-13-19/h5-14H,4,15H2,1-3H3.
What are the key properties of ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 22322148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).