6-chloro-4-(4-chloro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine

C40H33Cl3F6N12O6S2 — CID 163541284

About 6-chloro-4-(4-chloro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine

6-chloro-4-(4-chloro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine (PubChem CID 163541284) has the molecular formula C40H33Cl3F6N12O6S2 and a molecular weight of 1062.26 g/mol. Its IUPAC name is 6-chloro-4-(4-chloro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-chloro-4-(4-chloro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 163541284
• Molecular Formula: C40H33Cl3F6N12O6S2
• Molecular Weight: 1062.26 g/mol
• Exact Mass: 1060.11
• IUPAC Name: 6-chloro-4-(4-chloro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine
• SMILES: Cn1[nH]c2nc(Cl)cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c2c1=O.Cn1[nH]c2nc(Nc3cccc(C(F)(F)F)n3)cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c2c1=O.Nc1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C20H16ClF3N6O3S.C14H12Cl2N4O3S.C6H5F3N2/c1-30-19(31)17-12(25-11-7-6-10(21)8-13(11)34(2,32)33)9-16(28-18(17)29-30)27-15-5-3-4-14(26-15)20(22,23)24;1-20-14(21)12-9(6-11(16)18-13(12)19-20)17-8-4-3-7(15)5-10(8)24(2,22)23;7-6(8,9)4-2-1-3-5(10)11-4/h3-9H,1-2H3,(H3,25,26,27,28,29);3-6H,1-2H3,(H2,17,18,19);1-3H,(H2,10,11)
• InChIKey: FBHFRVJHIWAQJW-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 257.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1062.26
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-chloro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-chloro-4-(4-chloro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine (CID 163541284) is 6-chloro-4-(4-chloro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-chloro-4-(4-chloro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-chloro-4-(4-chloro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine is Cn1[nH]c2nc(Cl)cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c2c1=O.Cn1[nH]c2nc(Nc3cccc(C(F)(F)F)n3)cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c2c1=O.Nc1cccc(C(F)(F)F)n1.

What is the InChIKey of 6-chloro-4-(4-chloro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine?

The InChIKey is FBHFRVJHIWAQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N6O3S.C14H12Cl2N4O3S.C6H5F3N2/c1-30-19(31)17-12(25-11-7-6-10(21)8-13(11)34(2,32)33)9-16(28-18(17)29-30)27-15-5-3-4-14(26-15)20(22,23)24;1-20-14(21)12-9(6-11(16)18-13(12)19-20)17-8-4-3-7(15)5-10(8)24(2,22)23;7-6(8,9)4-2-1-3-5(10)11-4/h3-9H,1-2H3,(H3,25,26,27,28,29);3-6H,1-2H3,(H2,17,18,19);1-3H,(H2,10,11).

What are the key properties of 6-chloro-4-(4-chloro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine?

6-chloro-4-(4-chloro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine has a molecular weight of 1062.26 g/mol, XLogP of 8.62, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(4-chloro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 163541284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).