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

C30H29F2N5O2 — CID 126741557

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

ethyl 4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741557) has the molecular formula C30H29F2N5O2 and a molecular weight of 529.59 g/mol. Its IUPAC name is ethyl 4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
• PubChem CID: 126741557
• Molecular Formula: C30H29F2N5O2
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.23
• IUPAC Name: ethyl 4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccc(N3CCC(C#N)CC3)cc2)c2c(C(C)C)nn(-c3ccc(F)cc3F)c2n1
• InChI: InChI=1S/C30H29F2N5O2/c1-4-39-30(38)25-16-23(20-5-8-22(9-6-20)36-13-11-19(17-33)12-14-36)27-28(18(2)3)35-37(29(27)34-25)26-10-7-21(31)15-24(26)32/h5-10,15-16,18-19H,4,11-14H2,1-3H3
• InChIKey: OZQTXXJXEPXWGK-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 84.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741557) is ethyl 4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCC(C#N)CC3)cc2)c2c(C(C)C)nn(-c3ccc(F)cc3F)c2n1.

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

The InChIKey is OZQTXXJXEPXWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O2/c1-4-39-30(38)25-16-23(20-5-8-22(9-6-20)36-13-11-19(17-33)12-14-36)27-28(18(2)3)35-37(29(27)34-25)26-10-7-21(31)15-24(26)32/h5-10,15-16,18-19H,4,11-14H2,1-3H3.

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

ethyl 4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 529.59 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).