4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C26H23F2N7O2 — CID 126741641

About 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126741641) has the molecular formula C26H23F2N7O2 and a molecular weight of 503.51 g/mol. Its IUPAC name is 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
• PubChem CID: 126741641
• Molecular Formula: C26H23F2N7O2
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.19
• IUPAC Name: 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
• SMILES: CC(C)c1nn(-c2ccc(F)cc2F)c2nc(C(=O)O)cc(-c3cnc(N4CCC(C#N)CC4)nc3)c12
• InChI: InChI=1S/C26H23F2N7O2/c1-14(2)23-22-18(16-12-30-26(31-13-16)34-7-5-15(11-29)6-8-34)10-20(25(36)37)32-24(22)35(33-23)21-4-3-17(27)9-19(21)28/h3-4,9-10,12-15H,5-8H2,1-2H3,(H,36,37)
• InChIKey: IYMLDFCBQWOJSC-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 120.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The IUPAC name of 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126741641) is 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

What is the SMILES notation for 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The canonical SMILES for 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C)c1nn(-c2ccc(F)cc2F)c2nc(C(=O)O)cc(-c3cnc(N4CCC(C#N)CC4)nc3)c12.

What is the InChIKey of 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The InChIKey is IYMLDFCBQWOJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O2/c1-14(2)23-22-18(16-12-30-26(31-13-16)34-7-5-15(11-29)6-8-34)10-20(25(36)37)32-24(22)35(33-23)21-4-3-17(27)9-19(21)28/h3-4,9-10,12-15H,5-8H2,1-2H3,(H,36,37).

What are the key properties of 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 503.51 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126741641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).