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

C21H15F3N4O3S — CID 66613669

IUPACN-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIInChI=1S/C21H15F3N4O3S/c22-21(23,24)16-2-1-3-18(9-16)32(30,31)17-6-4-13(5-7-17)10-26-20(29)15-8-14-12-27-28-19(14)25-11-15/h1-9,11-12H,10H2,(H,26,29)(H,25,27,28)
InChIKeyLKBHAGGICJWHQQ-UHFFFAOYSA-N
MW460.44 g/mol
LogP3.74
Rot. Bonds5

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

N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 66613669) has the molecular formula C21H15F3N4O3S and a molecular weight of 460.44 g/mol. Its IUPAC name is N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID66613669
Molecular FormulaC21H15F3N4O3S
Molecular Weight460.44 g/mol
Exact Mass460.08
IUPAC NameN-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIInChI=1S/C21H15F3N4O3S/c22-21(23,24)16-2-1-3-18(9-16)32(30,31)17-6-4-13(5-7-17)10-26-20(29)15-8-14-12-27-28-19(14)25-11-15/h1-9,11-12H,10H2,(H,26,29)(H,25,27,28)
InChIKeyLKBHAGGICJWHQQ-UHFFFAOYSA-N
XLogP3.74
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 66613669) is N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1.
What is the InChIKey of N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is LKBHAGGICJWHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3S/c22-21(23,24)16-2-1-3-18(9-16)32(30,31)17-6-4-13(5-7-17)10-26-20(29)15-8-14-12-27-28-19(14)25-11-15/h1-9,11-12H,10H2,(H,26,29)(H,25,27,28).
What are the key properties of N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 460.44 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 66613669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).