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

C21H22F6N6O3 — CID 136951081

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

2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-5-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 136951081) has the molecular formula C21H22F6N6O3 and a molecular weight of 520.43 g/mol. Its IUPAC name is 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-5-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-5-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 136951081
• Molecular Formula: C21H22F6N6O3
• Molecular Weight: 520.43 g/mol
• Exact Mass: 520.17
• IUPAC Name: 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-5-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: CN(C)C(=O)c1cc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)ncc1C(F)(F)F
• InChI: InChI=1S/C21H22F6N6O3/c1-32(2)18(35)11-7-13(28-9-12(11)20(22,23)24)33-5-3-10(4-6-33)16-15-17(31-30-16)29-14(34)8-19(15,36)21(25,26)27/h7,9-10,36H,3-6,8H2,1-2H3,(H2,29,30,31,34)
• InChIKey: MHCPIWKSPJTLCR-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 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-5-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-5-(trifluoromethyl)pyridine-4-carboxamide (CID 136951081) is 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-5-(trifluoromethyl)pyridine-4-carboxamide.

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

The canonical SMILES for 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-5-(trifluoromethyl)pyridine-4-carboxamide is CN(C)C(=O)c1cc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)ncc1C(F)(F)F.

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

The InChIKey is MHCPIWKSPJTLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N6O3/c1-32(2)18(35)11-7-13(28-9-12(11)20(22,23)24)33-5-3-10(4-6-33)16-15-17(31-30-16)29-14(34)8-19(15,36)21(25,26)27/h7,9-10,36H,3-6,8H2,1-2H3,(H2,29,30,31,34).

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

2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-5-(trifluoromethyl)pyridine-4-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 2-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-5-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 136951081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).