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

C21H15F3N4O2S — CID 71735300

IUPACN-[[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(NCc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIInChI=1S/C21H15F3N4O2S/c22-21(23,24)16-2-1-3-18(9-16)31(30)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)
InChIKeyIWEHLOYYOXNWEW-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.07
Rot. Bonds5

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

N-[[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 71735300) has the molecular formula C21H15F3N4O2S and a molecular weight of 444.44 g/mol. Its IUPAC name is N-[[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID71735300
Molecular FormulaC21H15F3N4O2S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC NameN-[[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(NCc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIInChI=1S/C21H15F3N4O2S/c22-21(23,24)16-2-1-3-18(9-16)31(30)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)
InChIKeyIWEHLOYYOXNWEW-UHFFFAOYSA-N
XLogP4.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(3-ethylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 90012417
N-[[4-[4-(3,3-difluorobutyl)piperidin-1-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 158088152
N-[[4-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]sulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 71727570
N-[[4-(3-chloro-2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613511
1-(4-fluorophenyl)sulfinyl-3-(trifluoromethyl)benzene
CID 14816295
N-[[4-(4-butylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613556
N-[[4-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613641
N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 59192094
N-[[4-[4-(pyrrolidine-1-carbonyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70984780
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 4149542
N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 71822071
5-amino-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 43337163

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 71735300) is N-[[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is O=C(NCc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1.
What is the InChIKey of N-[[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is IWEHLOYYOXNWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S/c22-21(23,24)16-2-1-3-18(9-16)31(30)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]sulfinylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 444.44 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 71735300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).