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

C28H23FN4O4S — CID 22322167

IUPACethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H23FN4O4S/c1-2-37-28(34)25-17-30-27-24(18-31-33(27)22-11-7-4-8-12-22)26(25)32(19-20-9-5-3-6-10-20)38(35,36)23-15-13-21(29)14-16-23/h3-18H,2,19H2,1H3
InChIKeyOJXQWGCHOMGXFH-UHFFFAOYSA-N
MW530.58 g/mol
LogP5.13
Rot. Bonds8

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

ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 22322167) has the molecular formula C28H23FN4O4S and a molecular weight of 530.58 g/mol. Its IUPAC name is ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID22322167
Molecular FormulaC28H23FN4O4S
Molecular Weight530.58 g/mol
Exact Mass530.14
IUPAC Nameethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H23FN4O4S/c1-2-37-28(34)25-17-30-27-24(18-31-33(27)22-11-7-4-8-12-22)26(25)32(19-20-9-5-3-6-10-20)38(35,36)23-15-13-21(29)14-16-23/h3-18H,2,19H2,1H3
InChIKeyOJXQWGCHOMGXFH-UHFFFAOYSA-N
XLogP5.13
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 55.13
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-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 22322167) is ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is OJXQWGCHOMGXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O4S/c1-2-37-28(34)25-17-30-27-24(18-31-33(27)22-11-7-4-8-12-22)26(25)32(19-20-9-5-3-6-10-20)38(35,36)23-15-13-21(29)14-16-23/h3-18H,2,19H2,1H3.
What are the key properties of ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 530.58 g/mol, XLogP of 5.13, 8 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-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 22322167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).