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

C20H23N7O3S — CID 146047358

IUPAC6-[[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
SMILESCN1NC2NC(Nc3cccc(C#N)n3)CC(Nc3ccccc3S(C)(=O)=O)C2C1=O
InChIInChI=1S/C20H23N7O3S/c1-27-20(28)18-14(23-13-7-3-4-8-15(13)31(2,29)30)10-17(25-19(18)26-27)24-16-9-5-6-12(11-21)22-16/h3-9,14,17-19,23,25-26H,10H2,1-2H3,(H,22,24)
InChIKeyURYPGCDXQBGXSN-UHFFFAOYSA-N
MW441.52 g/mol
LogP0.49
Rot. Bonds5

About 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

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 (PubChem CID 146047358) has the molecular formula C20H23N7O3S and a molecular weight of 441.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID146047358
Molecular FormulaC20H23N7O3S
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC Name6-[[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
SMILESCN1NC2NC(Nc3cccc(C#N)n3)CC(Nc3ccccc3S(C)(=O)=O)C2C1=O
InChIInChI=1S/C20H23N7O3S/c1-27-20(28)18-14(23-13-7-3-4-8-15(13)31(2,29)30)10-17(25-19(18)26-27)24-16-9-5-6-12(11-21)22-16/h3-9,14,17-19,23,25-26H,10H2,1-2H3,(H,22,24)
InChIKeyURYPGCDXQBGXSN-UHFFFAOYSA-N
XLogP0.49
TPSA139.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

US9957264, Example 15-1
CID 146012046
US9957264, Example 15-3
CID 146012048
US9957264, Example 15-4
CID 146012049
6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047353
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-fluoro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047405
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-chloro-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 146047412
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
US9957264, Example 15-2
CID 146012047
US9957264, Example 15-7
CID 146012052
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1NC2NC(Nc3cccc(C#N)n3)CC(Nc3ccccc3S(C)(=O)=O)C2C1=O.
What is the InChIKey of 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?
The InChIKey is URYPGCDXQBGXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3S/c1-27-20(28)18-14(23-13-7-3-4-8-15(13)31(2,29)30)10-17(25-19(18)26-27)24-16-9-5-6-12(11-21)22-16/h3-9,14,17-19,23,25-26H,10H2,1-2H3,(H,22,24).
What are the key properties of 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?
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 has a molecular weight of 441.52 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146047358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).