ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

C29H28F2N6O2 — CID 126743150

About ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126743150) has the molecular formula C29H28F2N6O2 and a molecular weight of 530.58 g/mol. Its IUPAC name is ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
• PubChem CID: 126743150
• Molecular Formula: C29H28F2N6O2
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccc(N3CCC(C#N)CC3)nc2)c2c(C(C)C)nn(-c3ccc(F)cc3F)c2n1
• InChI: InChI=1S/C29H28F2N6O2/c1-4-39-29(38)23-14-21(19-5-8-25(33-16-19)36-11-9-18(15-32)10-12-36)26-27(17(2)3)35-37(28(26)34-23)24-7-6-20(30)13-22(24)31/h5-8,13-14,16-18H,4,9-12H2,1-3H3
• InChIKey: YLDKPLMBBUZQCZ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 96.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126743150) is ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCC(C#N)CC3)nc2)c2c(C(C)C)nn(-c3ccc(F)cc3F)c2n1.

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

The InChIKey is YLDKPLMBBUZQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O2/c1-4-39-29(38)23-14-21(19-5-8-25(33-16-19)36-11-9-18(15-32)10-12-36)26-27(17(2)3)35-37(28(26)34-23)24-7-6-20(30)13-22(24)31/h5-8,13-14,16-18H,4,9-12H2,1-3H3.

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

ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 530.58 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126743150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).