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

C22H23F6N5O3 — CID 136951092

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

5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-2-(trifluoromethyl)benzamide (PubChem CID 136951092) has the molecular formula C22H23F6N5O3 and a molecular weight of 519.45 g/mol. Its IUPAC name is 5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-2-(trifluoromethyl)benzamide
• PubChem CID: 136951092
• Molecular Formula: C22H23F6N5O3
• Molecular Weight: 519.45 g/mol
• Exact Mass: 519.17
• IUPAC Name: 5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-2-(trifluoromethyl)benzamide
• SMILES: CN(C)C(=O)c1cc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)ccc1C(F)(F)F
• InChI: InChI=1S/C22H23F6N5O3/c1-32(2)19(35)13-9-12(3-4-14(13)21(23,24)25)33-7-5-11(6-8-33)17-16-18(31-30-17)29-15(34)10-20(16,36)22(26,27)28/h3-4,9,11,36H,5-8,10H2,1-2H3,(H2,29,30,31,34)
• InChIKey: QSGGLDBSUMGKMH-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 101.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-2-(trifluoromethyl)benzamide (CID 136951092) is 5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-2-(trifluoromethyl)benzamide.

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

The canonical SMILES for 5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-2-(trifluoromethyl)benzamide is CN(C)C(=O)c1cc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)ccc1C(F)(F)F.

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

The InChIKey is QSGGLDBSUMGKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N5O3/c1-32(2)19(35)13-9-12(3-4-14(13)21(23,24)25)33-7-5-11(6-8-33)17-16-18(31-30-17)29-15(34)10-20(16,36)22(26,27)28/h3-4,9,11,36H,5-8,10H2,1-2H3,(H2,29,30,31,34).

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

5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-2-(trifluoromethyl)benzamide has a molecular weight of 519.45 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N,N-dimethyl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 136951092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).