3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C96H86F10N24O8S2 — CID 159430426

About 3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 159430426) has the molecular formula C96H86F10N24O8S2 and a molecular weight of 1958.02 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 159430426
• Molecular Formula: C96H86F10N24O8S2
• Molecular Weight: 1958.02 g/mol
• Exact Mass: 1956.63
• IUPAC Name: 3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: Cn1cc(-c2nc(-c3[nH]nc4ncc(C(F)(F)F)cc34)nc(CC3C4CCC(CC4)C3C(=O)O)c2F)cn1.O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2cccs2)c1F.O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2ccsc2)c1F.O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2cn[nH]c2)c1F
• InChI: InChI=1S/C25H23F4N7O2.2C24H21F2N5O2S.C23H21F2N7O2/c1-36-10-13(8-31-36)20-19(26)17(7-15-11-2-4-12(5-3-11)18(15)24(37)38)32-23(33-20)21-16-6-14(25(27,28)29)9-30-22(16)35-34-21;25-14-7-16-21(30-31-22(16)27-9-14)23-28-17(19(26)20(29-23)13-5-6-34-10-13)8-15-11-1-3-12(4-2-11)18(15)24(32)33;25-13-8-15-20(30-31-22(15)27-10-13)23-28-16(19(26)21(29-23)17-2-1-7-34-17)9-14-11-3-5-12(6-4-11)18(14)24(32)33;24-13-5-15-20(31-32-21(15)26-9-13)22-29-16(18(25)19(30-22)12-7-27-28-8-12)6-14-10-1-3-11(4-2-10)17(14)23(33)34/h6,8-12,15,18H,2-5,7H2,1H3,(H,37,38)(H,30,34,35);5-7,9-12,15,18H,1-4,8H2,(H,32,33)(H,27,30,31);1-2,7-8,10-12,14,18H,3-6,9H2,(H,32,33)(H,27,30,31);5,7-11,14,17H,1-4,6H2,(H,27,28)(H,33,34)(H,26,31,32)
• InChIKey: LQXLEEYZWUANTK-UHFFFAOYSA-N
• XLogP: 18.62
• TPSA: 465.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1958.02
LogP ≤ 5	18.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 159430426) is 3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is Cn1cc(-c2nc(-c3[nH]nc4ncc(C(F)(F)F)cc34)nc(CC3C4CCC(CC4)C3C(=O)O)c2F)cn1.O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2cccs2)c1F.O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2ccsc2)c1F.O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2cn[nH]c2)c1F.

What is the InChIKey of 3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is LQXLEEYZWUANTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N7O2.2C24H21F2N5O2S.C23H21F2N7O2/c1-36-10-13(8-31-36)20-19(26)17(7-15-11-2-4-12(5-3-11)18(15)24(37)38)32-23(33-20)21-16-6-14(25(27,28)29)9-30-22(16)35-34-21;25-14-7-16-21(30-31-22(16)27-9-14)23-28-17(19(26)20(29-23)13-5-6-34-10-13)8-15-11-1-3-12(4-2-11)18(15)24(32)33;25-13-8-15-20(30-31-22(15)27-10-13)23-28-16(19(26)21(29-23)17-2-1-7-34-17)9-14-11-3-5-12(6-4-11)18(14)24(32)33;24-13-5-15-20(31-32-21(15)26-9-13)22-29-16(18(25)19(30-22)12-7-27-28-8-12)6-14-10-1-3-11(4-2-10)17(14)23(33)34/h6,8-12,15,18H,2-5,7H2,1H3,(H,37,38)(H,30,34,35);5-7,9-12,15,18H,1-4,8H2,(H,32,33)(H,27,30,31);1-2,7-8,10-12,14,18H,3-6,9H2,(H,32,33)(H,27,30,31);5,7-11,14,17H,1-4,6H2,(H,27,28)(H,33,34)(H,26,31,32).

What are the key properties of 3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 1958.02 g/mol, XLogP of 18.62, 20 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-2-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-thiophen-3-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-6-(1-methylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 159430426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).