4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[3,4-b]pyridin-5-yl]piperazine-1-carboxylic acid

C24H23FN8O2S — CID 175044155

About 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[3,4-b]pyridin-5-yl]piperazine-1-carboxylic acid

4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[3,4-b]pyridin-5-yl]piperazine-1-carboxylic acid (PubChem CID 175044155) has the molecular formula C24H23FN8O2S and a molecular weight of 506.57 g/mol. Its IUPAC name is 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[3,4-b]pyridin-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[3,4-b]pyridin-5-yl]piperazine-1-carboxylic acid
• PubChem CID: 175044155
• Molecular Formula: C24H23FN8O2S
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.16
• IUPAC Name: 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[3,4-b]pyridin-5-yl]piperazine-1-carboxylic acid
• SMILES: CCn1nc2ncc(N3CCN(C(=O)O)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C24H23FN8O2S/c1-3-33-22(30(2)23-28-20(19(13-26)36-23)15-4-6-16(25)7-5-15)18-12-17(14-27-21(18)29-33)31-8-10-32(11-9-31)24(34)35/h4-7,12,14H,3,8-11H2,1-2H3,(H,34,35)
• InChIKey: LAFCEFAVRWGASN-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 114.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[3,4-b]pyridin-5-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[3,4-b]pyridin-5-yl]piperazine-1-carboxylic acid (CID 175044155) is 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[3,4-b]pyridin-5-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[3,4-b]pyridin-5-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[3,4-b]pyridin-5-yl]piperazine-1-carboxylic acid is CCn1nc2ncc(N3CCN(C(=O)O)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[3,4-b]pyridin-5-yl]piperazine-1-carboxylic acid?

The InChIKey is LAFCEFAVRWGASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN8O2S/c1-3-33-22(30(2)23-28-20(19(13-26)36-23)15-4-6-16(25)7-5-15)18-12-17(14-27-21(18)29-33)31-8-10-32(11-9-31)24(34)35/h4-7,12,14H,3,8-11H2,1-2H3,(H,34,35).

What are the key properties of 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[3,4-b]pyridin-5-yl]piperazine-1-carboxylic acid?

4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[3,4-b]pyridin-5-yl]piperazine-1-carboxylic acid has a molecular weight of 506.57 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[3,4-b]pyridin-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175044155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).