ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine

C61H85F7N18O3 — CID 159873604

About ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine

ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine (PubChem CID 159873604) has the molecular formula C61H85F7N18O3 and a molecular weight of 1251.46 g/mol. Its IUPAC name is ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

• Compound Name: ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine
• PubChem CID: 159873604
• Molecular Formula: C61H85F7N18O3
• Molecular Weight: 1251.46 g/mol
• Exact Mass: 1250.69
• IUPAC Name: ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine
• SMILES: CC(C)CC1CN(c2cc(C(F)(F)F)cc(-c3[nH]nc4ncccc34)n2)CCC1N.CCOC(=O)N1CCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC1C(C)(O)C(C)C.NC[C@@H]1CCN(c2cc(C(F)(F)F)cc(-c3[nH]nc4ncccc34)n2)C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C23H29FN6O3.C21H25F3N6.C17H17F3N6.7H2/c1-5-33-22(31)30-12-11-29(13-17(30)23(4,32)14(2)3)18-9-8-16(24)20(26-18)19-15-7-6-10-25-21(15)28-27-19;1-12(2)8-13-11-30(7-5-16(13)25)18-10-14(21(22,23)24)9-17(27-18)19-15-4-3-6-26-20(15)29-28-19;18-17(19,20)11-6-13(15-12-2-1-4-22-16(12)25-24-15)23-14(7-11)26-5-3-10(8-21)9-26;;;;;;;/h6-10,14,17,32H,5,11-13H2,1-4H3,(H,25,27,28);3-4,6,9-10,12-13,16H,5,7-8,11,25H2,1-2H3,(H,26,28,29);1-2,4,6-7,10H,3,5,8-9,21H2,(H,22,24,25);7*1H/t;;10-;;;;;;;/m..0......./s1
• InChIKey: NSPULVQPUBUCDB-DAHXTZNPSA-N
• XLogP: 12.00
• TPSA: 274.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1251.46
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine?

The IUPAC name of ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine (CID 159873604) is ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine.

What is the SMILES notation for ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine?

The canonical SMILES for ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine is CC(C)CC1CN(c2cc(C(F)(F)F)cc(-c3[nH]nc4ncccc34)n2)CCC1N.CCOC(=O)N1CCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CC1C(C)(O)C(C)C.NC[C@@H]1CCN(c2cc(C(F)(F)F)cc(-c3[nH]nc4ncccc34)n2)C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine?

The InChIKey is NSPULVQPUBUCDB-DAHXTZNPSA-N. The full InChI is InChI=1S/C23H29FN6O3.C21H25F3N6.C17H17F3N6.7H2/c1-5-33-22(31)30-12-11-29(13-17(30)23(4,32)14(2)3)18-9-8-16(24)20(26-18)19-15-7-6-10-25-21(15)28-27-19;1-12(2)8-13-11-30(7-5-16(13)25)18-10-14(21(22,23)24)9-17(27-18)19-15-4-3-6-26-20(15)29-28-19;18-17(19,20)11-6-13(15-12-2-1-4-22-16(12)25-24-15)23-14(7-11)26-5-3-10(8-21)9-26;;;;;;;/h6-10,14,17,32H,5,11-13H2,1-4H3,(H,25,27,28);3-4,6,9-10,12-13,16H,5,7-8,11,25H2,1-2H3,(H,26,28,29);1-2,4,6-7,10H,3,5,8-9,21H2,(H,22,24,25);7*1H/t;;10-;;;;;;;/m..0......./s1.

What are the key properties of ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine?

ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine has a molecular weight of 1251.46 g/mol, XLogP of 12.00, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 159873604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).