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

C26H25N5O4S — CID 118005479

IUPACN-[[4-(1-benzoylpiperidin-4-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)C2CCN(C(=O)c3ccccc3)CC2)cc1)c1cnc2[nH]ncc2c1
InChIInChI=1S/C26H25N5O4S/c32-25(21-14-20-17-29-30-24(20)27-16-21)28-15-18-6-8-22(9-7-18)36(34,35)23-10-12-31(13-11-23)26(33)19-4-2-1-3-5-19/h1-9,14,16-17,23H,10-13,15H2,(H,28,32)(H,27,29,30)
InChIKeyOQWBWTGHKCZLEC-UHFFFAOYSA-N
MW503.58 g/mol
LogP2.97
Rot. Bonds6

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

N-[[4-(1-benzoylpiperidin-4-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 118005479) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[[4-(1-benzoylpiperidin-4-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(1-benzoylpiperidin-4-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID118005479
Molecular FormulaC26H25N5O4S
Molecular Weight503.58 g/mol
Exact Mass503.16
IUPAC NameN-[[4-(1-benzoylpiperidin-4-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)C2CCN(C(=O)c3ccccc3)CC2)cc1)c1cnc2[nH]ncc2c1
InChIInChI=1S/C26H25N5O4S/c32-25(21-14-20-17-29-30-24(20)27-16-21)28-15-18-6-8-22(9-7-18)36(34,35)23-10-12-31(13-11-23)26(33)19-4-2-1-3-5-19/h1-9,14,16-17,23H,10-13,15H2,(H,28,32)(H,27,29,30)
InChIKeyOQWBWTGHKCZLEC-UHFFFAOYSA-N
XLogP2.97
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(1-benzoylpyrrolidin-3-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 90013362
N-[[4-[4-(pyrrolidine-1-carbonyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70984780
N-[[4-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613641
N-[[4-(oxan-4-ylsulfamoyl)phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 71726997
N-[[4-[3-[benzoyl(ethyl)amino]propylsulfonyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 118012678
N-[[4-(3-chloro-2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613511
N-[[4-[4-(3,3-difluorobutyl)piperidin-1-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 158088152
N-[[4-(3-ethylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 90012417
N-[[4-(4-butylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613556
N-[[4-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]sulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 71727570
[4-(benzenesulfonyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 90589122
N-[[4-(4-fluoro-3-methoxyphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613856

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-benzoylpiperidin-4-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[[4-(1-benzoylpiperidin-4-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 118005479) is N-[[4-(1-benzoylpiperidin-4-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[[4-(1-benzoylpiperidin-4-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[[4-(1-benzoylpiperidin-4-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is O=C(NCc1ccc(S(=O)(=O)C2CCN(C(=O)c3ccccc3)CC2)cc1)c1cnc2[nH]ncc2c1.
What is the InChIKey of N-[[4-(1-benzoylpiperidin-4-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is OQWBWTGHKCZLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S/c32-25(21-14-20-17-29-30-24(20)27-16-21)28-15-18-6-8-22(9-7-18)36(34,35)23-10-12-31(13-11-23)26(33)19-4-2-1-3-5-19/h1-9,14,16-17,23H,10-13,15H2,(H,28,32)(H,27,29,30).
What are the key properties of N-[[4-(1-benzoylpiperidin-4-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[[4-(1-benzoylpiperidin-4-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-benzoylpiperidin-4-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 118005479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).