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

C27H21FN4O4S — CID 70005259

IUPAC4-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2ncc(C(=O)O)c(N(Cc3ccccc3)S(=O)(=O)c3ccc(F)cc3)c12
InChIInChI=1S/C27H21FN4O4S/c1-18-24-25(23(27(33)34)16-29-26(24)32(30-18)21-10-6-3-7-11-21)31(17-19-8-4-2-5-9-19)37(35,36)22-14-12-20(28)13-15-22/h2-16H,17H2,1H3,(H,33,34)
InChIKeyRRLXPLDZZPWTNM-UHFFFAOYSA-N
MW516.55 g/mol
LogP4.96
Rot. Bonds7

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

4-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 70005259) has the molecular formula C27H21FN4O4S and a molecular weight of 516.55 g/mol. Its IUPAC name is 4-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID70005259
Molecular FormulaC27H21FN4O4S
Molecular Weight516.55 g/mol
Exact Mass516.13
IUPAC Name4-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2ncc(C(=O)O)c(N(Cc3ccccc3)S(=O)(=O)c3ccc(F)cc3)c12
InChIInChI=1S/C27H21FN4O4S/c1-18-24-25(23(27(33)34)16-29-26(24)32(30-18)21-10-6-3-7-11-21)31(17-19-8-4-2-5-9-19)37(35,36)22-14-12-20(28)13-15-22/h2-16H,17H2,1H3,(H,33,34)
InChIKeyRRLXPLDZZPWTNM-UHFFFAOYSA-N
XLogP4.96
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 70005259) is 4-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid is Cc1nn(-c2ccccc2)c2ncc(C(=O)O)c(N(Cc3ccccc3)S(=O)(=O)c3ccc(F)cc3)c12.
What is the InChIKey of 4-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is RRLXPLDZZPWTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O4S/c1-18-24-25(23(27(33)34)16-29-26(24)32(30-18)21-10-6-3-7-11-21)31(17-19-8-4-2-5-9-19)37(35,36)22-14-12-20(28)13-15-22/h2-16H,17H2,1H3,(H,33,34).
What are the key properties of 4-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
4-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 516.55 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 70005259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).