6-chloro-4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

C14H12ClFN4O3S — CID 134438614

IUPAC6-chloro-4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCn1[nH]c2nc(Cl)cc(Nc3ccc(F)cc3S(C)(=O)=O)c2c1=O
InChIInChI=1S/C14H12ClFN4O3S/c1-20-14(21)12-9(6-11(15)18-13(12)19-20)17-8-4-3-7(16)5-10(8)24(2,22)23/h3-6H,1-2H3,(H2,17,18,19)
InChIKeyWNBYPRKXQRLOJM-UHFFFAOYSA-N
MW370.79 g/mol
LogP2.20
Rot. Bonds3

About 6-chloro-4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

6-chloro-4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438614) has the molecular formula C14H12ClFN4O3S and a molecular weight of 370.79 g/mol. Its IUPAC name is 6-chloro-4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-chloro-4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID134438614
Molecular FormulaC14H12ClFN4O3S
Molecular Weight370.79 g/mol
Exact Mass370.03
IUPAC Name6-chloro-4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCn1[nH]c2nc(Cl)cc(Nc3ccc(F)cc3S(C)(=O)=O)c2c1=O
InChIInChI=1S/C14H12ClFN4O3S/c1-20-14(21)12-9(6-11(15)18-13(12)19-20)17-8-4-3-7(16)5-10(8)24(2,22)23/h3-6H,1-2H3,(H2,17,18,19)
InChIKeyWNBYPRKXQRLOJM-UHFFFAOYSA-N
XLogP2.20
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438555
4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)pyridin-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438584
2-methyl-4-(2-methylsulfonylanilino)-6-[[6-(trifluoromethyl)pyridin-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438758
4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)pyridin-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438784
6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438788
6-[(2,6-dimethylpyrimidin-4-yl)amino]-4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134439003
N-[2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]-4,5-difluorophenyl]-N-methylmethanesulfonamide
CID 134579183
6-chloro-4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 142329956
6-[(5-fluoro-2-pyridinyl)amino]-1-(2-methylsulfonylphenyl)-2H-pyrazolo[4,3-c]pyridin-3-one
CID 164548773
2-methyl-4-(2-methylsulfinylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 166647452
2-chloro-4-(4-fluoro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 159833424
4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438583

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-chloro-4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438614) is 6-chloro-4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-chloro-4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-chloro-4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is Cn1[nH]c2nc(Cl)cc(Nc3ccc(F)cc3S(C)(=O)=O)c2c1=O.
What is the InChIKey of 6-chloro-4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is WNBYPRKXQRLOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4O3S/c1-20-14(21)12-9(6-11(15)18-13(12)19-20)17-8-4-3-7(16)5-10(8)24(2,22)23/h3-6H,1-2H3,(H2,17,18,19).
What are the key properties of 6-chloro-4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
6-chloro-4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 370.79 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).