1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone

C22H20ClFN6O2S — CID 52917829

About 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone

1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (PubChem CID 52917829) has the molecular formula C22H20ClFN6O2S and a molecular weight of 486.96 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
• PubChem CID: 52917829
• Molecular Formula: C22H20ClFN6O2S
• Molecular Weight: 486.96 g/mol
• Exact Mass: 486.10
• IUPAC Name: 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
• SMILES: COc1cc(N2CCN(C(=O)Cn3nc(-c4nccs4)c4cccnc43)CC2)c(F)cc1Cl
• InChI: InChI=1S/C22H20ClFN6O2S/c1-32-18-12-17(16(24)11-15(18)23)28-6-8-29(9-7-28)19(31)13-30-21-14(3-2-4-25-21)20(27-30)22-26-5-10-33-22/h2-5,10-12H,6-9,13H2,1H3
• InChIKey: UYLXEEZMSYWLJH-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 76.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.96
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?

The IUPAC name of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (CID 52917829) is 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?

The canonical SMILES for 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-c4nccs4)c4cccnc43)CC2)c(F)cc1Cl.

What is the InChIKey of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?

The InChIKey is UYLXEEZMSYWLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O2S/c1-32-18-12-17(16(24)11-15(18)23)28-6-8-29(9-7-28)19(31)13-30-21-14(3-2-4-25-21)20(27-30)22-26-5-10-33-22/h2-5,10-12H,6-9,13H2,1H3.

What are the key properties of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?

1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone has a molecular weight of 486.96 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[3-(1,3-thiazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 52917829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).