3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile;molecular hydrogen;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[5.5]undecan-5-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-9-oxa-2-azaspiro[5.5]undecan-5-amine

C₆₃H₇₃F₉N₁₈O₂ — CID 159537561

About 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile;molecular hydrogen;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[5.5]undecan-5-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-9-oxa-2-azaspiro[5.5]undecan-5-amine

3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile;molecular hydrogen;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[5.5]undecan-5-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-9-oxa-2-azaspiro[5.5]undecan-5-amine (PubChem CID 159537561) has the molecular formula C₆₃H₇₃F₉N₁₈O₂ and a molecular weight of 1285.38 g/mol. Its IUPAC name is 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile;molecular hydrogen;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[5.5]undecan-5-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-9-oxa-2-azaspiro[5.5]undecan-5-amine.

Molecular Properties

• Compound Name: 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile;molecular hydrogen;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[5.5]undecan-5-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-9-oxa-2-azaspiro[5.5]undecan-5-amine
• PubChem CID: 159537561
• Molecular Formula: C₆₃H₇₃F₉N₁₈O₂
• Molecular Weight: 1285.38 g/mol
• Exact Mass: 1284.60
• IUPAC Name: 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile;molecular hydrogen;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[5.5]undecan-5-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-9-oxa-2-azaspiro[5.5]undecan-5-amine
• SMILES: N#CCCC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1O.NC1CCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC12CCCCC2.NC1CCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC12CCOCC2.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C22H25F3N6.C21H23F3N6O.C20H19F3N6O.3H2/c23-22(24,25)15-6-7-17(28-19(15)18-14-5-4-11-27-20(14)30-29-18)31-12-8-16(26)21(13-31)9-2-1-3-10-21;22-21(23,24)14-3-4-16(27-18(14)17-13-2-1-8-26-19(13)29-28-17)30-9-5-15(25)20(12-30)6-10-31-11-7-20;21-20(22,23)14-5-6-16(29-10-7-15(30)12(11-29)3-1-8-24)26-18(14)17-13-4-2-9-25-19(13)28-27-17;;;/h4-7,11,16H,1-3,8-10,12-13,26H2,(H,27,29,30);1-4,8,15H,5-7,9-12,25H2,(H,26,28,29);2,4-6,9,12,15,30H,1,3,7,10-11H2,(H,25,27,28);3*1H
• InChIKey: MDUBDOPWJKZRTF-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 278.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1285.38
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile;molecular hydrogen;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[5.5]undecan-5-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-9-oxa-2-azaspiro[5.5]undecan-5-amine?

The IUPAC name of 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile;molecular hydrogen;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[5.5]undecan-5-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-9-oxa-2-azaspiro[5.5]undecan-5-amine (CID 159537561) is 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile;molecular hydrogen;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[5.5]undecan-5-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-9-oxa-2-azaspiro[5.5]undecan-5-amine.

What is the SMILES notation for 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile;molecular hydrogen;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[5.5]undecan-5-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-9-oxa-2-azaspiro[5.5]undecan-5-amine?

The canonical SMILES for 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile;molecular hydrogen;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[5.5]undecan-5-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-9-oxa-2-azaspiro[5.5]undecan-5-amine is N#CCCC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1O.NC1CCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC12CCCCC2.NC1CCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC12CCOCC2.[H][H].[H][H].[H][H].

What is the InChIKey of 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile;molecular hydrogen;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[5.5]undecan-5-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-9-oxa-2-azaspiro[5.5]undecan-5-amine?

The InChIKey is MDUBDOPWJKZRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6.C21H23F3N6O.C20H19F3N6O.3H2/c23-22(24,25)15-6-7-17(28-19(15)18-14-5-4-11-27-20(14)30-29-18)31-12-8-16(26)21(13-31)9-2-1-3-10-21;22-21(23,24)14-3-4-16(27-18(14)17-13-2-1-8-26-19(13)29-28-17)30-9-5-15(25)20(12-30)6-10-31-11-7-20;21-20(22,23)14-5-6-16(29-10-7-15(30)12(11-29)3-1-8-24)26-18(14)17-13-4-2-9-25-19(13)28-27-17;;;/h4-7,11,16H,1-3,8-10,12-13,26H2,(H,27,29,30);1-4,8,15H,5-7,9-12,25H2,(H,26,28,29);2,4-6,9,12,15,30H,1,3,7,10-11H2,(H,25,27,28);3*1H.

What are the key properties of 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile;molecular hydrogen;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[5.5]undecan-5-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-9-oxa-2-azaspiro[5.5]undecan-5-amine?

3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile;molecular hydrogen;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[5.5]undecan-5-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-9-oxa-2-azaspiro[5.5]undecan-5-amine has a molecular weight of 1285.38 g/mol, XLogP of 12.17, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-hydroxy-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]propanenitrile;molecular hydrogen;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[5.5]undecan-5-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-9-oxa-2-azaspiro[5.5]undecan-5-amine is sourced from PubChem (CID 159537561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159537561 — identifiers, structure, computed properties (public domain)

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