4-[4-(hydroxymethyl)-2-methoxyanilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

C21H25F3N6O3 — CID 146047319

About 4-[4-(hydroxymethyl)-2-methoxyanilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

4-[4-(hydroxymethyl)-2-methoxyanilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047319) has the molecular formula C21H25F3N6O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-2-methoxyanilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

• Compound Name: 4-[4-(hydroxymethyl)-2-methoxyanilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
• PubChem CID: 146047319
• Molecular Formula: C21H25F3N6O3
• Molecular Weight: 466.46 g/mol
• Exact Mass: 466.19
• IUPAC Name: 4-[4-(hydroxymethyl)-2-methoxyanilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
• SMILES: COc1cc(CO)ccc1NC1CC(Nc2cccc(C(F)(F)F)n2)NC2NN(C)C(=O)C12
• InChI: InChI=1S/C21H25F3N6O3/c1-30-20(32)18-13(25-12-7-6-11(10-31)8-14(12)33-2)9-17(28-19(18)29-30)27-16-5-3-4-15(26-16)21(22,23)24/h3-8,13,17-19,25,28-29,31H,9-10H2,1-2H3,(H,26,27)
• InChIKey: VGBOVJJBEXCXRZ-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 110.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)-2-methoxyanilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?

The IUPAC name of 4-[4-(hydroxymethyl)-2-methoxyanilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047319) is 4-[4-(hydroxymethyl)-2-methoxyanilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

What is the SMILES notation for 4-[4-(hydroxymethyl)-2-methoxyanilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?

The canonical SMILES for 4-[4-(hydroxymethyl)-2-methoxyanilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is COc1cc(CO)ccc1NC1CC(Nc2cccc(C(F)(F)F)n2)NC2NN(C)C(=O)C12.

What is the InChIKey of 4-[4-(hydroxymethyl)-2-methoxyanilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?

The InChIKey is VGBOVJJBEXCXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O3/c1-30-20(32)18-13(25-12-7-6-11(10-31)8-14(12)33-2)9-17(28-19(18)29-30)27-16-5-3-4-15(26-16)21(22,23)24/h3-8,13,17-19,25,28-29,31H,9-10H2,1-2H3,(H,26,27).

What are the key properties of 4-[4-(hydroxymethyl)-2-methoxyanilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?

4-[4-(hydroxymethyl)-2-methoxyanilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 466.46 g/mol, XLogP of 1.73, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(hydroxymethyl)-2-methoxyanilino]-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).