N-[[4-[3-(2,2-difluoroethylamino)pentyl-methylsulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

C22H28F2N6O3S — CID 147760133

IUPACN-[[4-[3-(2,2-difluoroethylamino)pentyl-methylsulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCC(CCN(C)S(=O)(=O)c1ccc(CNC(=O)c2cnc3[nH]ncc3c2)cc1)NCC(F)F
InChIInChI=1S/C22H28F2N6O3S/c1-3-18(25-14-20(23)24)8-9-30(2)34(32,33)19-6-4-15(5-7-19)11-27-22(31)17-10-16-13-28-29-21(16)26-12-17/h4-7,10,12-13,18,20,25H,3,8-9,11,14H2,1-2H3,(H,27,31)(H,26,28,29)
InChIKeyHDXBCNPAVUJLGC-UHFFFAOYSA-N
MW494.57 g/mol
LogP2.53
Rot. Bonds12

About N-[[4-[3-(2,2-difluoroethylamino)pentyl-methylsulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

N-[[4-[3-(2,2-difluoroethylamino)pentyl-methylsulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 147760133) has the molecular formula C22H28F2N6O3S and a molecular weight of 494.57 g/mol. Its IUPAC name is N-[[4-[3-(2,2-difluoroethylamino)pentyl-methylsulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-(2,2-difluoroethylamino)pentyl-methylsulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID147760133
Molecular FormulaC22H28F2N6O3S
Molecular Weight494.57 g/mol
Exact Mass494.19
IUPAC NameN-[[4-[3-(2,2-difluoroethylamino)pentyl-methylsulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCC(CCN(C)S(=O)(=O)c1ccc(CNC(=O)c2cnc3[nH]ncc3c2)cc1)NCC(F)F
InChIInChI=1S/C22H28F2N6O3S/c1-3-18(25-14-20(23)24)8-9-30(2)34(32,33)19-6-4-15(5-7-19)11-27-22(31)17-10-16-13-28-29-21(16)26-12-17/h4-7,10,12-13,18,20,25H,3,8-9,11,14H2,1-2H3,(H,27,31)(H,26,28,29)
InChIKeyHDXBCNPAVUJLGC-UHFFFAOYSA-N
XLogP2.53
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]sulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 71727570
N-[[4-(4-butylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613556
N-[[4-(3-ethylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 90012417
N-[[4-(2-ethyl-5-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 138593064
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-[4-(pyrrolidine-1-carbonyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70984780
N-[[4-(4-fluoro-3-methoxyphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613856
N-[[4-[4-fluoro-3-(propan-2-ylcarbamoyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 90012284
N-[[4-(3-chloro-2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613511
N-[[4-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613641
N-[[4-(1-benzoylpyrrolidin-3-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 90013362

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(2,2-difluoroethylamino)pentyl-methylsulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[[4-[3-(2,2-difluoroethylamino)pentyl-methylsulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 147760133) is N-[[4-[3-(2,2-difluoroethylamino)pentyl-methylsulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[[4-[3-(2,2-difluoroethylamino)pentyl-methylsulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[[4-[3-(2,2-difluoroethylamino)pentyl-methylsulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is CCC(CCN(C)S(=O)(=O)c1ccc(CNC(=O)c2cnc3[nH]ncc3c2)cc1)NCC(F)F.
What is the InChIKey of N-[[4-[3-(2,2-difluoroethylamino)pentyl-methylsulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is HDXBCNPAVUJLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6O3S/c1-3-18(25-14-20(23)24)8-9-30(2)34(32,33)19-6-4-15(5-7-19)11-27-22(31)17-10-16-13-28-29-21(16)26-12-17/h4-7,10,12-13,18,20,25H,3,8-9,11,14H2,1-2H3,(H,27,31)(H,26,28,29).
What are the key properties of N-[[4-[3-(2,2-difluoroethylamino)pentyl-methylsulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[[4-[3-(2,2-difluoroethylamino)pentyl-methylsulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 2.53, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(2,2-difluoroethylamino)pentyl-methylsulfamoyl]phenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 147760133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).