6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile

C20H22ClN7O3S — CID 146047408

About 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile

6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile (PubChem CID 146047408) has the molecular formula C20H22ClN7O3S and a molecular weight of 475.96 g/mol. Its IUPAC name is 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
• PubChem CID: 146047408
• Molecular Formula: C20H22ClN7O3S
• Molecular Weight: 475.96 g/mol
• Exact Mass: 475.12
• IUPAC Name: 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
• SMILES: CN1NC2NC(Nc3cccc(C#N)n3)CC(Nc3ccc(Cl)cc3S(C)(=O)=O)C2C1=O
• InChI: InChI=1S/C20H22ClN7O3S/c1-28-20(29)18-14(24-13-7-6-11(21)8-15(13)32(2,30)31)9-17(26-19(18)27-28)25-16-5-3-4-12(10-22)23-16/h3-8,14,17-19,24,26-27H,9H2,1-2H3,(H,23,25)
• InChIKey: HOXFPDGWONBQJV-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 139.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.96
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-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-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile (CID 146047408) is 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-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-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-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-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-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(Nc3ccc(Cl)cc3S(C)(=O)=O)C2C1=O.

What is the InChIKey of 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?

The InChIKey is HOXFPDGWONBQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O3S/c1-28-20(29)18-14(24-13-7-6-11(21)8-15(13)32(2,30)31)9-17(26-19(18)27-28)25-16-5-3-4-12(10-22)23-16/h3-8,14,17-19,24,26-27H,9H2,1-2H3,(H,23,25).

What are the key properties of 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?

6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-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 475.96 g/mol, XLogP of 1.14, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(4-chloro-2-methylsulfonylanilino)-2-methyl-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 146047408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).