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

C29H25FN4O4S — CID 22322134

IUPACethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(-c3ccccc3)nn2C)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H25FN4O4S/c1-3-38-29(35)24-18-31-28-25(26(32-33(28)2)21-12-8-5-9-13-21)27(24)34(19-20-10-6-4-7-11-20)39(36,37)23-16-14-22(30)15-17-23/h4-18H,3,19H2,1-2H3
InChIKeyVAADXQOPZCBBDM-UHFFFAOYSA-N
MW544.61 g/mol
LogP5.35
Rot. Bonds8

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

ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 22322134) has the molecular formula C29H25FN4O4S and a molecular weight of 544.61 g/mol. Its IUPAC name is ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID22322134
Molecular FormulaC29H25FN4O4S
Molecular Weight544.61 g/mol
Exact Mass544.16
IUPAC Nameethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(-c3ccccc3)nn2C)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H25FN4O4S/c1-3-38-29(35)24-18-31-28-25(26(32-33(28)2)21-12-8-5-9-13-21)27(24)34(19-20-10-6-4-7-11-20)39(36,37)23-16-14-22(30)15-17-23/h4-18H,3,19H2,1-2H3
InChIKeyVAADXQOPZCBBDM-UHFFFAOYSA-N
XLogP5.35
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 55.35
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-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 22322134) is ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(-c3ccccc3)nn2C)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is VAADXQOPZCBBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O4S/c1-3-38-29(35)24-18-31-28-25(26(32-33(28)2)21-12-8-5-9-13-21)27(24)34(19-20-10-6-4-7-11-20)39(36,37)23-16-14-22(30)15-17-23/h4-18H,3,19H2,1-2H3.
What are the key properties of ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-[benzyl-(4-fluorophenyl)sulfonylamino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 544.61 g/mol, XLogP of 5.35, 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-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 22322134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).