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

C28H31F2N7OS — CID 78427905

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

2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone (PubChem CID 78427905) has the molecular formula C28H31F2N7OS and a molecular weight of 551.67 g/mol. Its IUPAC name is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone
• PubChem CID: 78427905
• Molecular Formula: C28H31F2N7OS
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.23
• IUPAC Name: 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone
• SMILES: CCc1nc2ccc(N3CCN(CC(=O)N4CC(F)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C28H31F2N7OS/c1-3-23-27(33(2)28-32-24(18-39-28)19-4-6-20(29)7-5-19)37-16-22(8-9-25(37)31-23)35-12-10-34(11-13-35)17-26(38)36-14-21(30)15-36/h4-9,16,18,21H,3,10-15,17H2,1-2H3
• InChIKey: MJIXUHRNZICEIS-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 60.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone (CID 78427905) is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone.

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

The canonical SMILES for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone is CCc1nc2ccc(N3CCN(CC(=O)N4CC(F)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

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

The InChIKey is MJIXUHRNZICEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7OS/c1-3-23-27(33(2)28-32-24(18-39-28)19-4-6-20(29)7-5-19)37-16-22(8-9-25(37)31-23)35-12-10-34(11-13-35)17-26(38)36-14-21(30)15-36/h4-9,16,18,21H,3,10-15,17H2,1-2H3.

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

2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone has a molecular weight of 551.67 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone is sourced from PubChem (CID 78427905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).