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

C24H23FN4O4S — CID 22322174

IUPACethyl 1-benzyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2Cc2ccccc2)c1NCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H23FN4O4S/c1-3-33-24(30)20-13-26-23-21(16(2)28-29(23)14-17-7-5-4-6-8-17)22(20)27-15-34(31,32)19-11-9-18(25)10-12-19/h4-13H,3,14-15H2,1-2H3,(H,26,27)
InChIKeyKWXSITOFYXTKSQ-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.95
Rot. Bonds8

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

ethyl 1-benzyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 22322174) has the molecular formula C24H23FN4O4S and a molecular weight of 482.54 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID22322174
Molecular FormulaC24H23FN4O4S
Molecular Weight482.54 g/mol
Exact Mass482.14
IUPAC Nameethyl 1-benzyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2Cc2ccccc2)c1NCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H23FN4O4S/c1-3-33-24(30)20-13-26-23-21(16(2)28-29(23)14-17-7-5-4-6-8-17)22(20)27-15-34(31,32)19-11-9-18(25)10-12-19/h4-13H,3,14-15H2,1-2H3,(H,26,27)
InChIKeyKWXSITOFYXTKSQ-UHFFFAOYSA-N
XLogP3.95
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 22322174) is ethyl 1-benzyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2Cc2ccccc2)c1NCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 1-benzyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is KWXSITOFYXTKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4S/c1-3-33-24(30)20-13-26-23-21(16(2)28-29(23)14-17-7-5-4-6-8-17)22(20)27-15-34(31,32)19-11-9-18(25)10-12-19/h4-13H,3,14-15H2,1-2H3,(H,26,27).
What are the key properties of ethyl 1-benzyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-benzyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 22322174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).