2-[1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl]-N-methylsulfonylacetamide

C29H39FN6O3S — CID 164606437

About 2-[1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl]-N-methylsulfonylacetamide

2-[1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl]-N-methylsulfonylacetamide (PubChem CID 164606437) has the molecular formula C29H39FN6O3S and a molecular weight of 570.74 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl]-N-methylsulfonylacetamide.

Molecular Properties

• Compound Name: 2-[1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl]-N-methylsulfonylacetamide
• PubChem CID: 164606437
• Molecular Formula: C29H39FN6O3S
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.28
• IUPAC Name: 2-[1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl]-N-methylsulfonylacetamide
• SMILES: CC(C)c1nn(-c2ccc(F)cc2)c2nc(CC(=O)NS(C)(=O)=O)cc(N3CCC(C4CCN(C)CC4)CC3)c12
• InChI: InChI=1S/C29H39FN6O3S/c1-19(2)28-27-25(35-15-11-21(12-16-35)20-9-13-34(3)14-10-20)17-23(18-26(37)33-40(4,38)39)31-29(27)36(32-28)24-7-5-22(30)6-8-24/h5-8,17,19-21H,9-16,18H2,1-4H3,(H,33,37)
• InChIKey: ZRHVWTIREVCICH-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl]-N-methylsulfonylacetamide?

The IUPAC name of 2-[1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl]-N-methylsulfonylacetamide (CID 164606437) is 2-[1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl]-N-methylsulfonylacetamide.

What is the SMILES notation for 2-[1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl]-N-methylsulfonylacetamide?

The canonical SMILES for 2-[1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl]-N-methylsulfonylacetamide is CC(C)c1nn(-c2ccc(F)cc2)c2nc(CC(=O)NS(C)(=O)=O)cc(N3CCC(C4CCN(C)CC4)CC3)c12.

What is the InChIKey of 2-[1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl]-N-methylsulfonylacetamide?

The InChIKey is ZRHVWTIREVCICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN6O3S/c1-19(2)28-27-25(35-15-11-21(12-16-35)20-9-13-34(3)14-10-20)17-23(18-26(37)33-40(4,38)39)31-29(27)36(32-28)24-7-5-22(30)6-8-24/h5-8,17,19-21H,9-16,18H2,1-4H3,(H,33,37).

What are the key properties of 2-[1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl]-N-methylsulfonylacetamide?

2-[1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl]-N-methylsulfonylacetamide has a molecular weight of 570.74 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-fluorophenyl)-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl]-N-methylsulfonylacetamide is sourced from PubChem (CID 164606437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).