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

C55H58ClF4N11O2S2 — CID 159517444

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

2-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]ethanone;2-(3,3-difluoroazetidin-1-yl)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]ethanone (PubChem CID 159517444) has the molecular formula C55H58ClF4N11O2S2 and a molecular weight of 1080.72 g/mol. Its IUPAC name is 2-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]ethanone;2-(3,3-difluoroazetidin-1-yl)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]ethanone;2-(3,3-difluoroazetidin-1-yl)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]ethanone
• PubChem CID: 159517444
• Molecular Formula: C55H58ClF4N11O2S2
• Molecular Weight: 1080.72 g/mol
• Exact Mass: 1079.38
• IUPAC Name: 2-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]ethanone;2-(3,3-difluoroazetidin-1-yl)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]ethanone
• SMILES: CCc1nc2ccc(C3CCN(C(=O)CCl)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.CCc1nc2ccc(C3CCN(C(=O)CN4CC(F)(F)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C29H31F3N6OS.C26H27ClFN5OS/c1-3-23-27(35(2)28-34-24(16-40-28)20-4-7-22(30)8-5-20)38-14-21(6-9-25(38)33-23)19-10-12-37(13-11-19)26(39)15-36-17-29(31,32)18-36;1-3-21-25(31(2)26-30-22(16-35-26)18-4-7-20(28)8-5-18)33-15-19(6-9-23(33)29-21)17-10-12-32(13-11-17)24(34)14-27/h4-9,14,16,19H,3,10-13,15,17-18H2,1-2H3;4-9,15-17H,3,10-14H2,1-2H3
• InChIKey: MBJQBIFNBHQGAT-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 110.72 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.72
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]ethanone;2-(3,3-difluoroazetidin-1-yl)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]ethanone (CID 159517444) is 2-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]ethanone;2-(3,3-difluoroazetidin-1-yl)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]ethanone.

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

The canonical SMILES for 2-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]ethanone;2-(3,3-difluoroazetidin-1-yl)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]ethanone is CCc1nc2ccc(C3CCN(C(=O)CCl)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.CCc1nc2ccc(C3CCN(C(=O)CN4CC(F)(F)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

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

The InChIKey is MBJQBIFNBHQGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6OS.C26H27ClFN5OS/c1-3-23-27(35(2)28-34-24(16-40-28)20-4-7-22(30)8-5-20)38-14-21(6-9-25(38)33-23)19-10-12-37(13-11-19)26(39)15-36-17-29(31,32)18-36;1-3-21-25(31(2)26-30-22(16-35-26)18-4-7-20(28)8-5-18)33-15-19(6-9-23(33)29-21)17-10-12-32(13-11-17)24(34)14-27/h4-9,14,16,19H,3,10-13,15,17-18H2,1-2H3;4-9,15-17H,3,10-14H2,1-2H3.

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

2-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]ethanone;2-(3,3-difluoroazetidin-1-yl)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]ethanone has a molecular weight of 1080.72 g/mol, XLogP of 11.46, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]ethanone;2-(3,3-difluoroazetidin-1-yl)-1-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 159517444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).