N-[[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

C24H23FN4O4S — CID 66612521

IUPACN-[[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCCCOc1cc(F)ccc1S(=O)(=O)c1ccc(CNC(=O)c2cnc3[nH]ncc3c2)cc1
InChIInChI=1S/C24H23FN4O4S/c1-2-3-10-33-21-12-19(25)6-9-22(21)34(31,32)20-7-4-16(5-8-20)13-27-24(30)18-11-17-15-28-29-23(17)26-14-18/h4-9,11-12,14-15H,2-3,10,13H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyHFSQJCRITFWNMY-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.04
Rot. Bonds9

About N-[[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

N-[[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 66612521) has the molecular formula C24H23FN4O4S and a molecular weight of 482.54 g/mol. Its IUPAC name is N-[[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID66612521
Molecular FormulaC24H23FN4O4S
Molecular Weight482.54 g/mol
Exact Mass482.14
IUPAC NameN-[[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCCCOc1cc(F)ccc1S(=O)(=O)c1ccc(CNC(=O)c2cnc3[nH]ncc3c2)cc1
InChIInChI=1S/C24H23FN4O4S/c1-2-3-10-33-21-12-19(25)6-9-22(21)34(31,32)20-7-4-16(5-8-20)13-27-24(30)18-11-17-15-28-29-23(17)26-14-18/h4-9,11-12,14-15H,2-3,10,13H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyHFSQJCRITFWNMY-UHFFFAOYSA-N
XLogP4.04
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 66612521) is N-[[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is CCCCOc1cc(F)ccc1S(=O)(=O)c1ccc(CNC(=O)c2cnc3[nH]ncc3c2)cc1.
What is the InChIKey of N-[[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is HFSQJCRITFWNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4S/c1-2-3-10-33-21-12-19(25)6-9-22(21)34(31,32)20-7-4-16(5-8-20)13-27-24(30)18-11-17-15-28-29-23(17)26-14-18/h4-9,11-12,14-15H,2-3,10,13H2,1H3,(H,27,30)(H,26,28,29).
What are the key properties of N-[[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 482.54 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-butoxy-4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 66612521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).