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

C25H23N5O4S — CID 90013362

IUPACN-[[4-(1-benzoylpyrrolidin-3-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)C2CCN(C(=O)c3ccccc3)C2)cc1)c1cnc2[nH]ncc2c1
InChIInChI=1S/C25H23N5O4S/c31-24(20-12-19-15-28-29-23(19)26-14-20)27-13-17-6-8-21(9-7-17)35(33,34)22-10-11-30(16-22)25(32)18-4-2-1-3-5-18/h1-9,12,14-15,22H,10-11,13,16H2,(H,27,31)(H,26,28,29)
InChIKeyJUWYCTRWWQEMQH-UHFFFAOYSA-N
MW489.56 g/mol
LogP2.58
Rot. Bonds6

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

N-[[4-(1-benzoylpyrrolidin-3-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 90013362) has the molecular formula C25H23N5O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is N-[[4-(1-benzoylpyrrolidin-3-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(1-benzoylpyrrolidin-3-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID90013362
Molecular FormulaC25H23N5O4S
Molecular Weight489.56 g/mol
Exact Mass489.15
IUPAC NameN-[[4-(1-benzoylpyrrolidin-3-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)C2CCN(C(=O)c3ccccc3)C2)cc1)c1cnc2[nH]ncc2c1
InChIInChI=1S/C25H23N5O4S/c31-24(20-12-19-15-28-29-23(19)26-14-20)27-13-17-6-8-21(9-7-17)35(33,34)22-10-11-30(16-22)25(32)18-4-2-1-3-5-18/h1-9,12,14-15,22H,10-11,13,16H2,(H,27,31)(H,26,28,29)
InChIKeyJUWYCTRWWQEMQH-UHFFFAOYSA-N
XLogP2.58
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(1-benzoylpiperidin-4-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 118005479
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
(3R)-3-(benzenesulfonyl)-N-ethylpyrrolidine-1-carboxamide
CID 97414974
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 90584897

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-benzoylpyrrolidin-3-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[[4-(1-benzoylpyrrolidin-3-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 90013362) is N-[[4-(1-benzoylpyrrolidin-3-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[[4-(1-benzoylpyrrolidin-3-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[[4-(1-benzoylpyrrolidin-3-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is O=C(NCc1ccc(S(=O)(=O)C2CCN(C(=O)c3ccccc3)C2)cc1)c1cnc2[nH]ncc2c1.
What is the InChIKey of N-[[4-(1-benzoylpyrrolidin-3-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is JUWYCTRWWQEMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4S/c31-24(20-12-19-15-28-29-23(19)26-14-20)27-13-17-6-8-21(9-7-17)35(33,34)22-10-11-30(16-22)25(32)18-4-2-1-3-5-18/h1-9,12,14-15,22H,10-11,13,16H2,(H,27,31)(H,26,28,29).
What are the key properties of N-[[4-(1-benzoylpyrrolidin-3-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[[4-(1-benzoylpyrrolidin-3-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 489.56 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-benzoylpyrrolidin-3-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 90013362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).