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

C20H17F3N6O3S — CID 134438758

IUPAC2-methyl-4-(2-methylsulfonylanilino)-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)=O)c2c1=O
InChIInChI=1S/C20H17F3N6O3S/c1-29-19(30)17-12(24-11-6-3-4-7-13(11)33(2,31)32)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)
InChIKeyBDYIAGWIPGCMFQ-UHFFFAOYSA-N
MW478.46 g/mol
LogP3.57
Rot. Bonds5

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

2-methyl-4-(2-methylsulfonylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438758) has the molecular formula C20H17F3N6O3S and a molecular weight of 478.46 g/mol. Its IUPAC name is 2-methyl-4-(2-methylsulfonylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name2-methyl-4-(2-methylsulfonylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID134438758
Molecular FormulaC20H17F3N6O3S
Molecular Weight478.46 g/mol
Exact Mass478.10
IUPAC Name2-methyl-4-(2-methylsulfonylanilino)-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)=O)c2c1=O
InChIInChI=1S/C20H17F3N6O3S/c1-29-19(30)17-12(24-11-6-3-4-7-13(11)33(2,31)32)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)
InChIKeyBDYIAGWIPGCMFQ-UHFFFAOYSA-N
XLogP3.57
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-fluoropyridin-2-yl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide
CID 90153688
N-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)pyridine-3-carboxamide
CID 75201717
6-[(5-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 155517004
6-[(5-Fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)pyridine-3-carboxamide
CID 155546008
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-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047411
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
N-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)pyridine-3-carboxamide
CID 75201851
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
2-methyl-6-[(5-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047357
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
N-ethyl-6-[(5-fluoro-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)pyridine-3-carboxamide
CID 90154290

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylsulfonylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 2-methyl-4-(2-methylsulfonylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438758) is 2-methyl-4-(2-methylsulfonylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 2-methyl-4-(2-methylsulfonylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 2-methyl-4-(2-methylsulfonylanilino)-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)=O)c2c1=O.
What is the InChIKey of 2-methyl-4-(2-methylsulfonylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is BDYIAGWIPGCMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O3S/c1-29-19(30)17-12(24-11-6-3-4-7-13(11)33(2,31)32)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-methylsulfonylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
2-methyl-4-(2-methylsulfonylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 478.46 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylsulfonylanilino)-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).