3-[4-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one

C22H18FN3O4S — CID 147762216

IUPAC3-[4-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
SMILESCOc1ccc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4[nH]ncc4c3)cc2)c(F)c1
InChIInChI=1S/C22H18FN3O4S/c1-30-17-5-9-21(19(23)11-17)31(28,29)18-6-2-14(3-7-18)4-8-20(27)15-10-16-13-25-26-22(16)24-12-15/h2-3,5-7,9-13H,4,8H2,1H3,(H,24,25,26)
InChIKeyHEHIAEMNKCCGCI-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.75
Rot. Bonds7

About 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one

3-[4-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one (PubChem CID 147762216) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
PubChem CID147762216
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name3-[4-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
SMILESCOc1ccc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4[nH]ncc4c3)cc2)c(F)c1
InChIInChI=1S/C22H18FN3O4S/c1-30-17-5-9-21(19(23)11-17)31(28,29)18-6-2-14(3-7-18)4-8-20(27)15-10-16-13-25-26-22(16)24-12-15/h2-3,5-7,9-13H,4,8H2,1H3,(H,24,25,26)
InChIKeyHEHIAEMNKCCGCI-UHFFFAOYSA-N
XLogP3.75
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(3-fluoro-5-methylphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
CID 159840003
3-[4-[3-(methoxymethyl)phenyl]sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
CID 157348689
3-[4-[(5-chloro-3-methyl-2-pyridinyl)sulfonyl]phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
CID 159116568
3-[4-(1,3-benzodioxol-4-ylsulfonyl)phenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
CID 162001333
1-(1H-pyrazolo[3,4-b]pyridin-5-yl)-3-(4-quinolin-6-ylsulfonylphenyl)propan-1-one
CID 159975986
3-[4-[2-(morpholin-4-ylmethyl)phenyl]sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one
CID 148584063
N-[[4-(4-fluoro-3-methoxyphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613856
N-[[4-(2-ethyl-5-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 138593064
N-[[4-(4-butylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613556
N-[[4-[4-fluoro-3-(propan-2-ylcarbamoyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 90012284
3-(4-fluorophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 11586950
1-(4-fluoro-3-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 114974368

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
The IUPAC name of 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one (CID 147762216) is 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
The canonical SMILES for 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one is COc1ccc(S(=O)(=O)c2ccc(CCC(=O)c3cnc4[nH]ncc4c3)cc2)c(F)c1.
What is the InChIKey of 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
The InChIKey is HEHIAEMNKCCGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-30-17-5-9-21(19(23)11-17)31(28,29)18-6-2-14(3-7-18)4-8-20(27)15-10-16-13-25-26-22(16)24-12-15/h2-3,5-7,9-13H,4,8H2,1H3,(H,24,25,26).
What are the key properties of 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one?
3-[4-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one has a molecular weight of 439.47 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 147762216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).