2-methyl-4-(2-methylsulfinylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one

C20H17F3N6O2S — CID 166647452

IUPAC2-methyl-4-(2-methylsulfinylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCn1[nH]c2nc(Nc3cccc(C(F)(F)F)n3)cc(Nc3ccccc3S(C)=O)c2c1=O
InChIInChI=1S/C20H17F3N6O2S/c1-29-19(30)17-12(24-11-6-3-4-7-13(11)32(2)31)10-16(27-18(17)28-29)26-15-9-5-8-14(25-15)20(21,22)23/h3-10H,1-2H3,(H3,24,25,26,27,28)
InChIKeyZRGGKMUPLCFYQV-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.90
Rot. Bonds5

About 2-methyl-4-(2-methylsulfinylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one

2-methyl-4-(2-methylsulfinylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 166647452) has the molecular formula C20H17F3N6O2S and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-methyl-4-(2-methylsulfinylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name2-methyl-4-(2-methylsulfinylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID166647452
Molecular FormulaC20H17F3N6O2S
Molecular Weight462.46 g/mol
Exact Mass462.11
IUPAC Name2-methyl-4-(2-methylsulfinylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCn1[nH]c2nc(Nc3cccc(C(F)(F)F)n3)cc(Nc3ccccc3S(C)=O)c2c1=O
InChIInChI=1S/C20H17F3N6O2S/c1-29-19(30)17-12(24-11-6-3-4-7-13(11)32(2)31)10-16(27-18(17)28-29)26-15-9-5-8-14(25-15)20(21,22)23/h3-10H,1-2H3,(H3,24,25,26,27,28)
InChIKeyZRGGKMUPLCFYQV-UHFFFAOYSA-N
XLogP3.90
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(2-methylsulfonylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047359
4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047418
6-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047354
6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
CID 146047358
6-[(5-fluoro-2-pyridinyl)amino]-N-methyl-4-(2-methylsulfinylanilino)pyridine-3-carboxamide
CID 118473556
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
4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)pyridin-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438592
6-chloro-4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438614
N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 134438702
(1S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 134438704
2-methyl-4-(2-methylsulfonylanilino)-6-[[6-(trifluoromethyl)pyridin-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438758

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylsulfinylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 2-methyl-4-(2-methylsulfinylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one (CID 166647452) is 2-methyl-4-(2-methylsulfinylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 2-methyl-4-(2-methylsulfinylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 2-methyl-4-(2-methylsulfinylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one is Cn1[nH]c2nc(Nc3cccc(C(F)(F)F)n3)cc(Nc3ccccc3S(C)=O)c2c1=O.
What is the InChIKey of 2-methyl-4-(2-methylsulfinylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is ZRGGKMUPLCFYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2S/c1-29-19(30)17-12(24-11-6-3-4-7-13(11)32(2)31)10-16(27-18(17)28-29)26-15-9-5-8-14(25-15)20(21,22)23/h3-10H,1-2H3,(H3,24,25,26,27,28).
What are the key properties of 2-methyl-4-(2-methylsulfinylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
2-methyl-4-(2-methylsulfinylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 462.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylsulfinylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 166647452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).