2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone

C28H31F2N7O2S — CID 90420163

About 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone

2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 90420163) has the molecular formula C28H31F2N7O2S and a molecular weight of 567.67 g/mol. Its IUPAC name is 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
• PubChem CID: 90420163
• Molecular Formula: C28H31F2N7O2S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.22
• IUPAC Name: 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
• SMILES: CCc1nc2c(F)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C28H31F2N7O2S/c1-3-23-27(33(2)28-32-24(17-40-28)18-4-6-19(29)7-5-18)37-13-20(12-22(30)26(37)31-23)35-10-8-34(9-11-35)16-25(39)36-14-21(38)15-36/h4-7,12-13,17,21,38H,3,8-11,14-16H2,1-2H3
• InChIKey: RRMFIGXYKKSOGF-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 80.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?

The IUPAC name of 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone (CID 90420163) is 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone.

What is the SMILES notation for 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?

The canonical SMILES for 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone is CCc1nc2c(F)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?

The InChIKey is RRMFIGXYKKSOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O2S/c1-3-23-27(33(2)28-32-24(17-40-28)18-4-6-19(29)7-5-18)37-13-20(12-22(30)26(37)31-23)35-10-8-34(9-11-35)16-25(39)36-14-21(38)15-36/h4-7,12-13,17,21,38H,3,8-11,14-16H2,1-2H3.

What are the key properties of 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?

2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 567.67 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-ethyl-8-fluoro-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 90420163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).