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

C29H33FN6O2S — CID 78426574

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

2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 78426574) has the molecular formula C29H33FN6O2S and a molecular weight of 548.69 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]piperidin-1-yl]-1-(3-hydroxyazetidin-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]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
• PubChem CID: 78426574
• Molecular Formula: C29H33FN6O2S
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.24
• IUPAC Name: 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
• SMILES: CCc1nc2ccc(C3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C29H33FN6O2S/c1-3-24-28(33(2)29-32-25(18-39-29)20-4-7-22(30)8-5-20)36-14-21(6-9-26(36)31-24)19-10-12-34(13-11-19)17-27(38)35-15-23(37)16-35/h4-9,14,18-19,23,37H,3,10-13,15-17H2,1-2H3
• InChIKey: CUTIUGOTQMGTLQ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 77.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
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]piperidin-1-yl]-1-(3-hydroxyazetidin-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]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone (CID 78426574) is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-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]piperidin-1-yl]-1-(3-hydroxyazetidin-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]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone is CCc1nc2ccc(C3CCN(CC(=O)N4CC(O)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]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?

The InChIKey is CUTIUGOTQMGTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O2S/c1-3-24-28(33(2)29-32-25(18-39-29)20-4-7-22(30)8-5-20)36-14-21(6-9-26(36)31-24)19-10-12-34(13-11-19)17-27(38)35-15-23(37)16-35/h4-9,14,18-19,23,37H,3,10-13,15-17H2,1-2H3.

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]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone?

2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 548.69 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 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]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 78426574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).