N-[[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

C23H17FN6O3S — CID 66613502

IUPACN-[[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(-n3cccn3)cc2F)cc1)c1cnc2[nH]ncc2c1
InChIInChI=1S/C23H17FN6O3S/c24-20-11-18(30-9-1-8-28-30)4-7-21(20)34(32,33)19-5-2-15(3-6-19)12-26-23(31)17-10-16-14-27-29-22(16)25-13-17/h1-11,13-14H,12H2,(H,26,31)(H,25,27,29)
InChIKeyXHVSSWJLXSDZRC-UHFFFAOYSA-N
MW476.49 g/mol
LogP3.05
Rot. Bonds6

About N-[[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

N-[[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 66613502) has the molecular formula C23H17FN6O3S and a molecular weight of 476.49 g/mol. Its IUPAC name is N-[[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID66613502
Molecular FormulaC23H17FN6O3S
Molecular Weight476.49 g/mol
Exact Mass476.11
IUPAC NameN-[[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(-n3cccn3)cc2F)cc1)c1cnc2[nH]ncc2c1
InChIInChI=1S/C23H17FN6O3S/c24-20-11-18(30-9-1-8-28-30)4-7-21(20)34(32,33)19-5-2-15(3-6-19)12-26-23(31)17-10-16-14-27-29-22(16)25-13-17/h1-11,13-14H,12H2,(H,26,31)(H,25,27,29)
InChIKeyXHVSSWJLXSDZRC-UHFFFAOYSA-N
XLogP3.05
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(2-methyl-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
CID 160745513
N-[[4-(2-ethyl-5-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 138593064
N-[[4-(3-chloro-2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613511
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-[4-(pyrrolidine-1-carbonyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70984780
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
3-[4-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
CID 147762216
N-[[4-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613641
N-[[4-(1-benzoylpiperidin-4-yl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 118005479
N-[[4-[4-(3,3-difluorobutyl)piperidin-1-yl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 158088152

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 66613502) is N-[[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2ccc(-n3cccn3)cc2F)cc1)c1cnc2[nH]ncc2c1.
What is the InChIKey of N-[[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is XHVSSWJLXSDZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O3S/c24-20-11-18(30-9-1-8-28-30)4-7-21(20)34(32,33)19-5-2-15(3-6-19)12-26-23(31)17-10-16-14-27-29-22(16)25-13-17/h1-11,13-14H,12H2,(H,26,31)(H,25,27,29).
What are the key properties of N-[[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 476.49 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 66613502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).