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

C28H30F3N7OS — CID 78427906

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

1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]ethanone (PubChem CID 78427906) has the molecular formula C28H30F3N7OS and a molecular weight of 569.66 g/mol. Its IUPAC name is 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]ethanone
• PubChem CID: 78427906
• Molecular Formula: C28H30F3N7OS
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.22
• IUPAC Name: 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]ethanone
• SMILES: CCc1nc2ccc(N3CCN(CC(=O)N4CC(F)(F)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C28H30F3N7OS/c1-3-22-26(34(2)27-33-23(16-40-27)19-4-6-20(29)7-5-19)38-14-21(8-9-24(38)32-22)36-12-10-35(11-13-36)15-25(39)37-17-28(30,31)18-37/h4-9,14,16H,3,10-13,15,17-18H2,1-2H3
• InChIKey: KMIWFXIXPZXDJF-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 60.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]ethanone (CID 78427906) is 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]ethanone.

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

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

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

The InChIKey is KMIWFXIXPZXDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7OS/c1-3-22-26(34(2)27-33-23(16-40-27)19-4-6-20(29)7-5-19)38-14-21(8-9-24(38)32-22)36-12-10-35(11-13-36)15-25(39)37-17-28(30,31)18-37/h4-9,14,16H,3,10-13,15,17-18H2,1-2H3.

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

1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]ethanone has a molecular weight of 569.66 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 78427906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).