[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-3-yl]methanamine;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine;2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen

C63H81F7N18O — CID 157343861

About [1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-3-yl]methanamine;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine;2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen

[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-3-yl]methanamine;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine;2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen (PubChem CID 157343861) has the molecular formula C63H81F7N18O and a molecular weight of 1239.45 g/mol. Its IUPAC name is [1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-3-yl]methanamine;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine;2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen.

Molecular Properties

• Compound Name: [1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-3-yl]methanamine;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine;2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen
• PubChem CID: 157343861
• Molecular Formula: C63H81F7N18O
• Molecular Weight: 1239.45 g/mol
• Exact Mass: 1238.67
• IUPAC Name: [1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-3-yl]methanamine;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine;2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen
• SMILES: CC(C)C(N)C1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCO1.CC(C)CC1(CN)CCCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)C1.CC(C)CC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1CN.[H][H].[H][H]
• InChI: InChI=1S/C22H27F3N6.C21H27FN6.C20H23F3N6O.2H2/c1-13(2)10-15-12-31(9-7-14(15)11-26)18-6-5-17(22(23,24)25)20(28-18)19-16-4-3-8-27-21(16)30-29-19;1-14(2)11-21(12-23)8-4-10-28(13-21)17-7-6-16(22)19(25-17)18-15-5-3-9-24-20(15)27-26-18;1-11(2)16(24)14-10-29(8-9-30-14)15-6-5-13(20(21,22)23)18(26-15)17-12-4-3-7-25-19(12)28-27-17;;/h3-6,8,13-15H,7,9-12,26H2,1-2H3,(H,27,29,30);3,5-7,9,14H,4,8,10-13,23H2,1-2H3,(H,24,26,27);3-7,11,14,16H,8-10,24H2,1-2H3,(H,25,27,28);2*1H
• InChIKey: BGSIAXGLNQUTLO-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 260.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1239.45
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-3-yl]methanamine;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine;2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen?

The IUPAC name of [1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-3-yl]methanamine;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine;2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen (CID 157343861) is [1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-3-yl]methanamine;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine;2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen.

What is the SMILES notation for [1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-3-yl]methanamine;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine;2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen?

The canonical SMILES for [1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-3-yl]methanamine;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine;2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen is CC(C)C(N)C1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCO1.CC(C)CC1(CN)CCCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)C1.CC(C)CC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCC1CN.[H][H].[H][H].

What is the InChIKey of [1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-3-yl]methanamine;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine;2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen?

The InChIKey is BGSIAXGLNQUTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6.C21H27FN6.C20H23F3N6O.2H2/c1-13(2)10-15-12-31(9-7-14(15)11-26)18-6-5-17(22(23,24)25)20(28-18)19-16-4-3-8-27-21(16)30-29-19;1-14(2)11-21(12-23)8-4-10-28(13-21)17-7-6-16(22)19(25-17)18-15-5-3-9-24-20(15)27-26-18;1-11(2)16(24)14-10-29(8-9-30-14)15-6-5-13(20(21,22)23)18(26-15)17-12-4-3-7-25-19(12)28-27-17;;/h3-6,8,13-15H,7,9-12,26H2,1-2H3,(H,27,29,30);3,5-7,9,14H,4,8,10-13,23H2,1-2H3,(H,24,26,27);3-7,11,14,16H,8-10,24H2,1-2H3,(H,25,27,28);2*1H.

What are the key properties of [1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-3-yl]methanamine;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine;2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen?

[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-3-yl]methanamine;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine;2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen has a molecular weight of 1239.45 g/mol, XLogP of 11.96, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-3-(2-methylpropyl)piperidin-3-yl]methanamine;[3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanamine;2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen is sourced from PubChem (CID 157343861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).