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-3-carbonitrile

C20H23N7O3S — CID 146047385

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-3-carbonitrile
SMILESCN1NC2NC(Nc3ccc(C#N)cn3)CC(Nc3ccccc3S(C)(=O)=O)C2C1=O
InChIInChI=1S/C20H23N7O3S/c1-27-20(28)18-14(23-13-5-3-4-6-15(13)31(2,29)30)9-17(25-19(18)26-27)24-16-8-7-12(10-21)11-22-16/h3-8,11,14,17-19,23,25-26H,9H2,1-2H3,(H,22,24)
InChIKeyREAIWPNORQJORU-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-3-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-3-carbonitrile (PubChem CID 146047385) 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-3-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-3-carbonitrile
PubChem CID146047385
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-3-carbonitrile
SMILESCN1NC2NC(Nc3ccc(C#N)cn3)CC(Nc3ccccc3S(C)(=O)=O)C2C1=O
InChIInChI=1S/C20H23N7O3S/c1-27-20(28)18-14(23-13-5-3-4-6-15(13)31(2,29)30)9-17(25-19(18)26-27)24-16-8-7-12(10-21)11-22-16/h3-8,11,14,17-19,23,25-26H,9H2,1-2H3,(H,22,24)
InChIKeyREAIWPNORQJORU-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

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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-3-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-3-carbonitrile (CID 146047385) 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-3-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-3-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-3-carbonitrile is CN1NC2NC(Nc3ccc(C#N)cn3)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-3-carbonitrile?
The InChIKey is REAIWPNORQJORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3S/c1-27-20(28)18-14(23-13-5-3-4-6-15(13)31(2,29)30)9-17(25-19(18)26-27)24-16-8-7-12(10-21)11-22-16/h3-8,11,14,17-19,23,25-26H,9H2,1-2H3,(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-3-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-3-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-3-carbonitrile is sourced from PubChem (CID 146047385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).