6-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-3-(trifluoromethyl)pyridine-2-carboxamide

C21H22F6N6O3 — CID 136951024

About 6-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-3-(trifluoromethyl)pyridine-2-carboxamide

6-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-3-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 136951024) has the molecular formula C21H22F6N6O3 and a molecular weight of 520.43 g/mol. Its IUPAC name is 6-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-3-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-3-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 136951024
• Molecular Formula: C21H22F6N6O3
• Molecular Weight: 520.43 g/mol
• Exact Mass: 520.17
• IUPAC Name: 6-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-3-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CN(C)C(=O)c1nc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)ccc1C(F)(F)F
• InChI: InChI=1S/C21H22F6N6O3/c1-32(2)18(35)16-11(20(22,23)24)3-4-12(28-16)33-7-5-10(6-8-33)15-14-17(31-30-15)29-13(34)9-19(14,36)21(25,26)27/h3-4,10,36H,5-9H2,1-2H3,(H2,29,30,31,34)
• InChIKey: KTWCSJHBHXIJFD-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 114.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.43
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-3-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of 6-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-3-(trifluoromethyl)pyridine-2-carboxamide (CID 136951024) is 6-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-3-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for 6-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-3-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for 6-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-3-(trifluoromethyl)pyridine-2-carboxamide is CN(C)C(=O)c1nc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)ccc1C(F)(F)F.

What is the InChIKey of 6-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-3-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is KTWCSJHBHXIJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N6O3/c1-32(2)18(35)16-11(20(22,23)24)3-4-12(28-16)33-7-5-10(6-8-33)15-14-17(31-30-15)29-13(34)9-19(14,36)21(25,26)27/h3-4,10,36H,5-9H2,1-2H3,(H2,29,30,31,34).

What are the key properties of 6-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-3-(trifluoromethyl)pyridine-2-carboxamide?

6-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-3-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 520.43 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-3-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 136951024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).