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

C23H21F3N6O3S — CID 134438592

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

4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438592) has the molecular formula C23H21F3N6O3S and a molecular weight of 518.52 g/mol. Its IUPAC name is 4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

• Compound Name: 4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
• PubChem CID: 134438592
• Molecular Formula: C23H21F3N6O3S
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.13
• IUPAC Name: 4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
• SMILES: Cn1[nH]c2nc(Nc3cccc(C(F)(F)F)n3)cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c2c1=O
• InChI: InChI=1S/C23H21F3N6O3S/c1-32-22(33)20-15(27-14-9-8-13(12-6-7-12)10-16(14)36(2,34)35)11-19(30-21(20)31-32)29-18-5-3-4-17(28-18)23(24,25)26/h3-5,8-12H,6-7H2,1-2H3,(H3,27,28,29,30,31)
• InChIKey: BITVESXOLYMWRZ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438592) is 4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one.

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

The canonical SMILES for 4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one is Cn1[nH]c2nc(Nc3cccc(C(F)(F)F)n3)cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c2c1=O.

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

The InChIKey is BITVESXOLYMWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3S/c1-32-22(33)20-15(27-14-9-8-13(12-6-7-12)10-16(14)36(2,34)35)11-19(30-21(20)31-32)29-18-5-3-4-17(28-18)23(24,25)26/h3-5,8-12H,6-7H2,1-2H3,(H3,27,28,29,30,31).

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

4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 518.52 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).