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

C22H19FN4O4S — CID 66613607

IUPACN-[[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCOc1ccc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)cc1F
InChIInChI=1S/C22H19FN4O4S/c1-2-31-20-8-7-18(10-19(20)23)32(29,30)17-5-3-14(4-6-17)11-25-22(28)16-9-15-13-26-27-21(15)24-12-16/h3-10,12-13H,2,11H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyYQBGKJHNHONEFV-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.26
Rot. Bonds7

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

N-[[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 66613607) has the molecular formula C22H19FN4O4S and a molecular weight of 454.48 g/mol. Its IUPAC name is N-[[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID66613607
Molecular FormulaC22H19FN4O4S
Molecular Weight454.48 g/mol
Exact Mass454.11
IUPAC NameN-[[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCOc1ccc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)cc1F
InChIInChI=1S/C22H19FN4O4S/c1-2-31-20-8-7-18(10-19(20)23)32(29,30)17-5-3-14(4-6-17)11-25-22(28)16-9-15-13-26-27-21(15)24-12-16/h3-10,12-13H,2,11H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyYQBGKJHNHONEFV-UHFFFAOYSA-N
XLogP3.26
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 66613607) is N-[[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is CCOc1ccc(S(=O)(=O)c2ccc(CNC(=O)c3cnc4[nH]ncc4c3)cc2)cc1F.
What is the InChIKey of N-[[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is YQBGKJHNHONEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4S/c1-2-31-20-8-7-18(10-19(20)23)32(29,30)17-5-3-14(4-6-17)11-25-22(28)16-9-15-13-26-27-21(15)24-12-16/h3-10,12-13H,2,11H2,1H3,(H,25,28)(H,24,26,27).
What are the key properties of N-[[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 454.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-ethoxy-3-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 66613607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).