3-[1-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

C19H21F6N7O2 — CID 136951017

About 3-[1-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

3-[1-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951017) has the molecular formula C19H21F6N7O2 and a molecular weight of 493.41 g/mol. Its IUPAC name is 3-[1-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: 3-[1-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
• PubChem CID: 136951017
• Molecular Formula: C19H21F6N7O2
• Molecular Weight: 493.41 g/mol
• Exact Mass: 493.17
• IUPAC Name: 3-[1-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
• SMILES: CN(C)c1cc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)nc(C(F)(F)F)n1
• InChI: InChI=1S/C19H21F6N7O2/c1-31(2)10-7-11(27-16(26-10)18(20,21)22)32-5-3-9(4-6-32)14-13-15(30-29-14)28-12(33)8-17(13,34)19(23,24)25/h7,9,34H,3-6,8H2,1-2H3,(H2,28,29,30,33)
• InChIKey: AJUCURXNUZQREU-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 110.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.41
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[1-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951017) is 3-[1-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

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

The canonical SMILES for 3-[1-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is CN(C)c1cc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)nc(C(F)(F)F)n1.

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

The InChIKey is AJUCURXNUZQREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F6N7O2/c1-31(2)10-7-11(27-16(26-10)18(20,21)22)32-5-3-9(4-6-32)14-13-15(30-29-14)28-12(33)8-17(13,34)19(23,24)25/h7,9,34H,3-6,8H2,1-2H3,(H2,28,29,30,33).

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

3-[1-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 493.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).