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

C60H78F7N17 — CID 159114321

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

1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylpropan-1-amine;3-[6-[3-(2-methylpropyl)piperidin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[4-methyl-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;molecular hydrogen (PubChem CID 159114321) has the molecular formula C60H78F7N17 and a molecular weight of 1170.39 g/mol. Its IUPAC name is 1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylpropan-1-amine;3-[6-[3-(2-methylpropyl)piperidin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[4-methyl-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylpropan-1-amine;3-[6-[3-(2-methylpropyl)piperidin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[4-methyl-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;molecular hydrogen
• PubChem CID: 159114321
• Molecular Formula: C60H78F7N17
• Molecular Weight: 1170.39 g/mol
• Exact Mass: 1169.65
• IUPAC Name: 1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylpropan-1-amine;3-[6-[3-(2-methylpropyl)piperidin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[4-methyl-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;molecular hydrogen
• SMILES: CC(C)(C)C(N)C1CCCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)C1.CC(C)CC1CCCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.CC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC1CN.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C21H24F3N5.C21H27FN6.C18H19F3N6.4H2/c1-13(2)11-14-5-4-10-29(12-14)17-8-7-16(21(22,23)24)19(26-17)18-15-6-3-9-25-20(15)28-27-18;1-21(2,3)19(23)13-6-5-11-28(12-13)16-9-8-15(22)18(25-16)17-14-7-4-10-24-20(14)27-26-17;1-10-8-27(9-11(10)7-22)14-5-4-13(18(19,20)21)16(24-14)15-12-3-2-6-23-17(12)26-25-15;;;;/h3,6-9,13-14H,4-5,10-12H2,1-2H3,(H,25,27,28);4,7-10,13,19H,5-6,11-12,23H2,1-3H3,(H,24,26,27);2-6,10-11H,7-9,22H2,1H3,(H,23,25,26);4*1H
• InChIKey: KEWUTYZAMSJVPC-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 225.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.39
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylpropan-1-amine;3-[6-[3-(2-methylpropyl)piperidin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[4-methyl-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;molecular hydrogen (CID 159114321) is 1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylpropan-1-amine;3-[6-[3-(2-methylpropyl)piperidin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[4-methyl-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;molecular hydrogen.

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

The canonical SMILES for 1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylpropan-1-amine;3-[6-[3-(2-methylpropyl)piperidin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[4-methyl-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;molecular hydrogen is CC(C)(C)C(N)C1CCCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)C1.CC(C)CC1CCCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.CC1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CC1CN.[H][H].[H][H].[H][H].[H][H].

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

The InChIKey is KEWUTYZAMSJVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5.C21H27FN6.C18H19F3N6.4H2/c1-13(2)11-14-5-4-10-29(12-14)17-8-7-16(21(22,23)24)19(26-17)18-15-6-3-9-25-20(15)28-27-18;1-21(2,3)19(23)13-6-5-11-28(12-13)16-9-8-15(22)18(25-16)17-14-7-4-10-24-20(14)27-26-17;1-10-8-27(9-11(10)7-22)14-5-4-13(18(19,20)21)16(24-14)15-12-3-2-6-23-17(12)26-25-15;;;;/h3,6-9,13-14H,4-5,10-12H2,1-2H3,(H,25,27,28);4,7-10,13,19H,5-6,11-12,23H2,1-3H3,(H,24,26,27);2-6,10-11H,7-9,22H2,1H3,(H,23,25,26);4*1H.

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

1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylpropan-1-amine;3-[6-[3-(2-methylpropyl)piperidin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[4-methyl-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;molecular hydrogen has a molecular weight of 1170.39 g/mol, XLogP of 13.10, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylpropan-1-amine;3-[6-[3-(2-methylpropyl)piperidin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;[4-methyl-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;molecular hydrogen is sourced from PubChem (CID 159114321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).