3-[4-(5-cyclopropylfuran-2-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[5-(furan-2-yl)furan-2-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine

C112H108F5N21O5S — CID 157393305

About 3-[4-(5-cyclopropylfuran-2-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[5-(furan-2-yl)furan-2-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine

3-[4-(5-cyclopropylfuran-2-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[5-(furan-2-yl)furan-2-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 157393305) has the molecular formula C112H108F5N21O5S and a molecular weight of 1955.29 g/mol. Its IUPAC name is 3-[4-(5-cyclopropylfuran-2-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[5-(furan-2-yl)furan-2-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-(5-cyclopropylfuran-2-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[5-(furan-2-yl)furan-2-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 157393305
• Molecular Formula: C112H108F5N21O5S
• Molecular Weight: 1955.29 g/mol
• Exact Mass: 1953.85
• IUPAC Name: 3-[4-(5-cyclopropylfuran-2-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[5-(furan-2-yl)furan-2-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine
• SMILES: C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccc(-c3cccn3C)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccc(-c3ccco3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccc(-c3cccs3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2ccc(C3CC3)o2)c1F
• InChI: InChI=1S/C29H29FN6O.C28H26FN5O2.C28H26FN5OS.C27H27F2N5O/c1-16-17-5-7-18(8-6-17)21(16)13-20-14-23(25-9-10-26(37-25)24-4-3-11-36(24)2)33-29(32-20)27-22-12-19(30)15-31-28(22)35-34-27;1-15-16-4-6-17(7-5-16)20(15)12-19-13-22(23-8-9-25(36-23)24-3-2-10-35-24)32-28(31-19)26-21-11-18(29)14-30-27(21)34-33-26;1-15-16-4-6-17(7-5-16)20(15)12-19-13-22(23-8-9-24(35-23)25-3-2-10-36-25)32-28(31-19)26-21-11-18(29)14-30-27(21)34-33-26;1-13-14-2-4-15(5-3-14)18(13)11-20-23(29)25(22-9-8-21(35-22)16-6-7-16)32-27(31-20)24-19-10-17(28)12-30-26(19)34-33-24/h3-4,9-12,14-18,21H,5-8,13H2,1-2H3,(H,31,34,35);2*2-3,8-11,13-17,20H,4-7,12H2,1H3,(H,30,33,34);8-10,12-16,18H,2-7,11H2,1H3,(H,30,33,34)/t16-,17?,18?,21+;2*15-,16?,17?,20+;13-,14?,15?,18+/m0000/s1
• InChIKey: BMGQBYNMDPURSD-YVWOMZAQSA-N
• XLogP: 26.73
• TPSA: 340.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1955.29
LogP ≤ 5	26.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-cyclopropylfuran-2-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[5-(furan-2-yl)furan-2-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 3-[4-(5-cyclopropylfuran-2-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[5-(furan-2-yl)furan-2-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine (CID 157393305) is 3-[4-(5-cyclopropylfuran-2-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[5-(furan-2-yl)furan-2-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 3-[4-(5-cyclopropylfuran-2-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[5-(furan-2-yl)furan-2-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 3-[4-(5-cyclopropylfuran-2-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[5-(furan-2-yl)furan-2-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine is C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccc(-c3cccn3C)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccc(-c3ccco3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccc(-c3cccs3)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2[nH]nc3ncc(F)cc23)nc(-c2ccc(C3CC3)o2)c1F.

What is the InChIKey of 3-[4-(5-cyclopropylfuran-2-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[5-(furan-2-yl)furan-2-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is BMGQBYNMDPURSD-YVWOMZAQSA-N. The full InChI is InChI=1S/C29H29FN6O.C28H26FN5O2.C28H26FN5OS.C27H27F2N5O/c1-16-17-5-7-18(8-6-17)21(16)13-20-14-23(25-9-10-26(37-25)24-4-3-11-36(24)2)33-29(32-20)27-22-12-19(30)15-31-28(22)35-34-27;1-15-16-4-6-17(7-5-16)20(15)12-19-13-22(23-8-9-25(36-23)24-3-2-10-35-24)32-28(31-19)26-21-11-18(29)14-30-27(21)34-33-26;1-15-16-4-6-17(7-5-16)20(15)12-19-13-22(23-8-9-24(35-23)25-3-2-10-36-25)32-28(31-19)26-21-11-18(29)14-30-27(21)34-33-26;1-13-14-2-4-15(5-3-14)18(13)11-20-23(29)25(22-9-8-21(35-22)16-6-7-16)32-27(31-20)24-19-10-17(28)12-30-26(19)34-33-24/h3-4,9-12,14-18,21H,5-8,13H2,1-2H3,(H,31,34,35);2*2-3,8-11,13-17,20H,4-7,12H2,1H3,(H,30,33,34);8-10,12-16,18H,2-7,11H2,1H3,(H,30,33,34)/t16-,17?,18?,21+;2*15-,16?,17?,20+;13-,14?,15?,18+/m0000/s1.

What are the key properties of 3-[4-(5-cyclopropylfuran-2-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[5-(furan-2-yl)furan-2-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?

3-[4-(5-cyclopropylfuran-2-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[5-(furan-2-yl)furan-2-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 1955.29 g/mol, XLogP of 26.73, 20 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-cyclopropylfuran-2-yl)-5-fluoro-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[5-(furan-2-yl)furan-2-yl]-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-thiophen-2-ylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 157393305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).