1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazin-1-yl]ethanone;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methanamine;molecular hydrogen;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine

C60H85F7N18O2 — CID 158641060

About 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazin-1-yl]ethanone;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methanamine;molecular hydrogen;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine

1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazin-1-yl]ethanone;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methanamine;molecular hydrogen;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine (PubChem CID 158641060) has the molecular formula C60H85F7N18O2 and a molecular weight of 1223.45 g/mol. Its IUPAC name is 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazin-1-yl]ethanone;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methanamine;molecular hydrogen;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine.

Molecular Properties

• Compound Name: 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazin-1-yl]ethanone;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methanamine;molecular hydrogen;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine
• PubChem CID: 158641060
• Molecular Formula: C60H85F7N18O2
• Molecular Weight: 1223.45 g/mol
• Exact Mass: 1222.70
• IUPAC Name: 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazin-1-yl]ethanone;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methanamine;molecular hydrogen;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine
• SMILES: CC(=O)N1CCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC1C(C)(O)C(C)C.CC(C)CC1(CN)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.NCC1CCN(c2cc(C(F)(F)F)cc(-c3[nH]nc4ncccc34)n2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C22H27FN6O2.C20H23F3N6.C18H19F3N6.8H2/c1-13(2)22(4,31)17-12-28(10-11-29(17)14(3)30)18-8-7-16(23)20(25-18)19-15-6-5-9-24-21(15)27-26-19;1-12(2)8-19(9-24)10-29(11-19)15-6-5-14(20(21,22)23)17(26-15)16-13-4-3-7-25-18(13)28-27-16;19-18(20,21)12-8-14(16-13-2-1-5-23-17(13)26-25-16)24-15(9-12)27-6-3-11(10-22)4-7-27;;;;;;;;/h5-9,13,17,31H,10-12H2,1-4H3,(H,24,26,27);3-7,12H,8-11,24H2,1-2H3,(H,25,27,28);1-2,5,8-9,11H,3-4,6-7,10,22H2,(H,23,25,26);8*1H
• InChIKey: IAJUFUDMWBIUJW-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 265.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1223.45
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazin-1-yl]ethanone;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methanamine;molecular hydrogen;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine?

The IUPAC name of 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazin-1-yl]ethanone;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methanamine;molecular hydrogen;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine (CID 158641060) is 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazin-1-yl]ethanone;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methanamine;molecular hydrogen;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine.

What is the SMILES notation for 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazin-1-yl]ethanone;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methanamine;molecular hydrogen;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine?

The canonical SMILES for 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazin-1-yl]ethanone;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methanamine;molecular hydrogen;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine is CC(=O)N1CCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC1C(C)(O)C(C)C.CC(C)CC1(CN)CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.NCC1CCN(c2cc(C(F)(F)F)cc(-c3[nH]nc4ncccc34)n2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazin-1-yl]ethanone;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methanamine;molecular hydrogen;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine?

The InChIKey is IAJUFUDMWBIUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2.C20H23F3N6.C18H19F3N6.8H2/c1-13(2)22(4,31)17-12-28(10-11-29(17)14(3)30)18-8-7-16(23)20(25-18)19-15-6-5-9-24-21(15)27-26-19;1-12(2)8-19(9-24)10-29(11-19)15-6-5-14(20(21,22)23)17(26-15)16-13-4-3-7-25-18(13)28-27-16;19-18(20,21)12-8-14(16-13-2-1-5-23-17(13)26-25-16)24-15(9-12)27-6-3-11(10-22)4-7-27;;;;;;;;/h5-9,13,17,31H,10-12H2,1-4H3,(H,24,26,27);3-7,12H,8-11,24H2,1-2H3,(H,25,27,28);1-2,5,8-9,11H,3-4,6-7,10,22H2,(H,23,25,26);8*1H.

What are the key properties of 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazin-1-yl]ethanone;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methanamine;molecular hydrogen;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine?

1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazin-1-yl]ethanone;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methanamine;molecular hydrogen;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine has a molecular weight of 1223.45 g/mol, XLogP of 11.63, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazin-1-yl]ethanone;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methanamine;molecular hydrogen;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine is sourced from PubChem (CID 158641060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).