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

C23H27N7O3S — CID 146047416

IUPAC6-[[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-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(Nc3ccc(C4CC4)cc3S(C)(=O)=O)C2C1=O
InChIInChI=1S/C23H27N7O3S/c1-30-23(31)21-17(26-16-7-6-15(14-4-5-14)9-18(16)34(2,32)33)10-20(28-22(21)29-30)27-19-8-3-13(11-24)12-25-19/h3,6-9,12,14,17,20-22,26,28-29H,4-5,10H2,1-2H3,(H,25,27)
InChIKeyYTNSIHQRGPFPRT-UHFFFAOYSA-N
MW481.58 g/mol
LogP1.37
Rot. Bonds6

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

6-[[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile (PubChem CID 146047416) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 6-[[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-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-[[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile
PubChem CID146047416
Molecular FormulaC23H27N7O3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC Name6-[[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-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(Nc3ccc(C4CC4)cc3S(C)(=O)=O)C2C1=O
InChIInChI=1S/C23H27N7O3S/c1-30-23(31)21-17(26-16-7-6-15(14-4-5-14)9-18(16)34(2,32)33)10-20(28-22(21)29-30)27-19-8-3-13(11-24)12-25-19/h3,6-9,12,14,17,20-22,26,28-29H,4-5,10H2,1-2H3,(H,25,27)
InChIKeyYTNSIHQRGPFPRT-UHFFFAOYSA-N
XLogP1.37
TPSA139.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

CID 146012046
CID 146012046
CID 146012048
CID 146012048
CID 146012049
CID 146012049
CID 146047353
CID 146047353
CID 146047418
CID 146047418
CID 146012047
CID 146012047
CID 146012052
CID 146012052
CID 146047357
CID 146047357
CID 146047358
CID 146047358
CID 146047384
CID 146047384
CID 146047385
CID 146047385
CID 146047388
CID 146047388

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-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-[[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile (CID 146047416) is 6-[[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-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-[[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-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-[[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-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(Nc3ccc(C4CC4)cc3S(C)(=O)=O)C2C1=O.
What is the InChIKey of 6-[[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile?
The InChIKey is YTNSIHQRGPFPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S/c1-30-23(31)21-17(26-16-7-6-15(14-4-5-14)9-18(16)34(2,32)33)10-20(28-22(21)29-30)27-19-8-3-13(11-24)12-25-19/h3,6-9,12,14,17,20-22,26,28-29H,4-5,10H2,1-2H3,(H,25,27).
What are the key properties of 6-[[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile?
6-[[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-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 481.58 g/mol, XLogP of 1.37, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-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 146047416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).