4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylic acid

C25H23F2N7O2S — CID 175436437

About 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylic acid

4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylic acid (PubChem CID 175436437) has the molecular formula C25H23F2N7O2S and a molecular weight of 523.57 g/mol. Its IUPAC name is 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-6-fluoropyrazolo[1,5-a]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-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylic acid
• PubChem CID: 175436437
• Molecular Formula: C25H23F2N7O2S
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.16
• IUPAC Name: 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylic acid
• SMILES: CCc1nn2cc(F)c(N3CCN(C(=O)O)CC3)cc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C25H23F2N7O2S/c1-3-18-23(31(2)24-29-22(21(13-28)37-24)15-4-6-16(26)7-5-15)20-12-19(17(27)14-34(20)30-18)32-8-10-33(11-9-32)25(35)36/h4-7,12,14H,3,8-11H2,1-2H3,(H,35,36)
• InChIKey: WCYBRZDJIUMCQK-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 101.00 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	523.57
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-6-fluoropyrazolo[1,5-a]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-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylic acid (CID 175436437) is 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-6-fluoropyrazolo[1,5-a]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-ethyl-6-fluoropyrazolo[1,5-a]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-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylic acid is CCc1nn2cc(F)c(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-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylic acid?

The InChIKey is WCYBRZDJIUMCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7O2S/c1-3-18-23(31(2)24-29-22(21(13-28)37-24)15-4-6-16(26)7-5-15)20-12-19(17(27)14-34(20)30-18)32-8-10-33(11-9-32)25(35)36/h4-7,12,14H,3,8-11H2,1-2H3,(H,35,36).

What are the key properties of 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylic acid?

4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylic acid has a molecular weight of 523.57 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-ethyl-6-fluoropyrazolo[1,5-a]pyridin-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175436437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).