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

C19H24FN7O3S — CID 146047405

IUPAC4-(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
SMILESCc1ccc(NC2CC(Nc3ccc(F)cc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nn1
InChIInChI=1S/C19H24FN7O3S/c1-10-4-7-15(25-24-10)22-16-9-13(17-18(23-16)26-27(2)19(17)28)21-12-6-5-11(20)8-14(12)31(3,29)30/h4-8,13,16-18,21,23,26H,9H2,1-3H3,(H,22,25)
InChIKeyNXCHMFPJKDYYEZ-UHFFFAOYSA-N
MW449.51 g/mol
LogP0.46
Rot. Bonds5

About 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

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 (PubChem CID 146047405) has the molecular formula C19H24FN7O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID146047405
Molecular FormulaC19H24FN7O3S
Molecular Weight449.51 g/mol
Exact Mass449.16
IUPAC Name4-(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
SMILESCc1ccc(NC2CC(Nc3ccc(F)cc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nn1
InChIInChI=1S/C19H24FN7O3S/c1-10-4-7-15(25-24-10)22-16-9-13(17-18(23-16)26-27(2)19(17)28)21-12-6-5-11(20)8-14(12)31(3,29)30/h4-8,13,16-18,21,23,26H,9H2,1-3H3,(H,22,25)
InChIKeyNXCHMFPJKDYYEZ-UHFFFAOYSA-N
XLogP0.46
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047355
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
2-methyl-6-[(1-methylpyrazol-3-yl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047383
2-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047388
4-(4-chloro-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 146047400
4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438555
2-methyl-6-[(6-methylpyridazin-3-yl)amino]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438851
1-(6-methylpyridazin-3-yl)-N-(4-(methylsulfonyl)phenyl)piperidine-3-carboxamide
CID 121118685

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC2CC(Nc3ccc(F)cc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nn1.
What is the InChIKey of 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?
The InChIKey is NXCHMFPJKDYYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN7O3S/c1-10-4-7-15(25-24-10)22-16-9-13(17-18(23-16)26-27(2)19(17)28)21-12-6-5-11(20)8-14(12)31(3,29)30/h4-8,13,16-18,21,23,26H,9H2,1-3H3,(H,22,25).
What are the key properties of 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?
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 has a molecular weight of 449.51 g/mol, XLogP of 0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146047405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).