tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;bis(1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]-2,2-dimethylpropan-1-amine);molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol

C102H147F8N29O5 — CID 159099310

About tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;bis(1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]-2,2-dimethylpropan-1-amine);molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol

tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;bis(1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]-2,2-dimethylpropan-1-amine);molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol (PubChem CID 159099310) has the molecular formula C102H147F8N29O5 and a molecular weight of 2011.48 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;bis(1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]-2,2-dimethylpropan-1-amine);molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol.

Molecular Properties

• Compound Name: tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;bis(1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]-2,2-dimethylpropan-1-amine);molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol
• PubChem CID: 159099310
• Molecular Formula: C102H147F8N29O5
• Molecular Weight: 2011.48 g/mol
• Exact Mass: 2010.20
• IUPAC Name: tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;bis(1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]-2,2-dimethylpropan-1-amine);molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol
• SMILES: CC(C)(C)C(N)C1CCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)C1.CC(C)(C)C(N)C1CCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)C1.CC(C)C(C)(O)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1C(=O)OC(C)(C)C.CC(C)C(C)(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.OC1CCCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H33FN6O3.C20H24F2N6O.2C20H25FN6.C17H16F3N5O.12H2/c1-15(2)25(6,34)18-14-31(12-13-32(18)23(33)35-24(3,4)5)19-10-9-17(26)21(28-19)20-16-8-7-11-27-22(16)30-29-20;1-11(2)20(3,29)15-10-28(8-7-23-15)19-14(22)9-13(21)17(25-19)16-12-5-4-6-24-18(12)27-26-16;2*1-20(2,3)18(22)12-8-10-27(11-12)15-7-6-14(21)17(24-15)16-13-5-4-9-23-19(13)26-25-16;18-17(19,20)12-5-6-13(25-8-2-3-10(26)9-25)22-15(12)14-11-4-1-7-21-16(11)24-23-14;;;;;;;;;;;;/h7-11,15,18,34H,12-14H2,1-6H3,(H,27,29,30);4-6,9,11,15,23,29H,7-8,10H2,1-3H3,(H,24,26,27);2*4-7,9,12,18H,8,10-11,22H2,1-3H3,(H,23,25,26);1,4-7,10,26H,2-3,8-9H2,(H,21,23,24);12*1H
• InChIKey: KDBPPNLGVRDILQ-UHFFFAOYSA-N
• XLogP: 19.14
• TPSA: 442.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2011.48
LogP ≤ 5	19.14
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;bis(1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]-2,2-dimethylpropan-1-amine);molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol?

The IUPAC name of tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;bis(1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]-2,2-dimethylpropan-1-amine);molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol (CID 159099310) is tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;bis(1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]-2,2-dimethylpropan-1-amine);molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol.

What is the SMILES notation for tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;bis(1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]-2,2-dimethylpropan-1-amine);molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol?

The canonical SMILES for tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;bis(1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]-2,2-dimethylpropan-1-amine);molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol is CC(C)(C)C(N)C1CCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)C1.CC(C)(C)C(N)C1CCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)C1.CC(C)C(C)(O)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCN1C(=O)OC(C)(C)C.CC(C)C(C)(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.OC1CCCN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;bis(1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]-2,2-dimethylpropan-1-amine);molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol?

The InChIKey is KDBPPNLGVRDILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O3.C20H24F2N6O.2C20H25FN6.C17H16F3N5O.12H2/c1-15(2)25(6,34)18-14-31(12-13-32(18)23(33)35-24(3,4)5)19-10-9-17(26)21(28-19)20-16-8-7-11-27-22(16)30-29-20;1-11(2)20(3,29)15-10-28(8-7-23-15)19-14(22)9-13(21)17(25-19)16-12-5-4-6-24-18(12)27-26-16;2*1-20(2,3)18(22)12-8-10-27(11-12)15-7-6-14(21)17(24-15)16-13-5-4-9-23-19(13)26-25-16;18-17(19,20)12-5-6-13(25-8-2-3-10(26)9-25)22-15(12)14-11-4-1-7-21-16(11)24-23-14;;;;;;;;;;;;/h7-11,15,18,34H,12-14H2,1-6H3,(H,27,29,30);4-6,9,11,15,23,29H,7-8,10H2,1-3H3,(H,24,26,27);2*4-7,9,12,18H,8,10-11,22H2,1-3H3,(H,23,25,26);1,4-7,10,26H,2-3,8-9H2,(H,21,23,24);12*1H.

What are the key properties of tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;bis(1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]-2,2-dimethylpropan-1-amine);molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol?

tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;bis(1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]-2,2-dimethylpropan-1-amine);molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol has a molecular weight of 2011.48 g/mol, XLogP of 19.14, 16 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;2-[4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol;bis(1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]-2,2-dimethylpropan-1-amine);molecular hydrogen;1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 159099310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).