4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one

C19H18FN7O3S — CID 134438555

IUPAC4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3c(=O)n(C)[nH]c3n2)nn1
InChIInChI=1S/C19H18FN7O3S/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/h4-9H,1-3H3,(H3,21,22,23,25,26)
InChIKeyIMLDOJKSRZZLAF-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.39
Rot. Bonds5

About 4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one

4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438555) has the molecular formula C19H18FN7O3S and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID134438555
Molecular FormulaC19H18FN7O3S
Molecular Weight443.46 g/mol
Exact Mass443.12
IUPAC Name4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3c(=O)n(C)[nH]c3n2)nn1
InChIInChI=1S/C19H18FN7O3S/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/h4-9H,1-3H3,(H3,21,22,23,25,26)
InChIKeyIMLDOJKSRZZLAF-UHFFFAOYSA-N
XLogP2.39
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-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]-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438555) is 4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-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]-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]-1H-pyrazolo[3,4-b]pyridin-3-one is Cc1ccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3c(=O)n(C)[nH]c3n2)nn1.
What is the InChIKey of 4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is IMLDOJKSRZZLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7O3S/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/h4-9H,1-3H3,(H3,21,22,23,25,26).
What are the key properties of 4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 443.46 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 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]-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).