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

C29H31F3N6OS — CID 78426843

About 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-(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 78426843) has the molecular formula C29H31F3N6OS and a molecular weight of 568.67 g/mol. Its IUPAC name is 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-(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: 78426843
• Molecular Formula: C29H31F3N6OS
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.22
• IUPAC Name: 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)CN4CC(F)(F)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C29H31F3N6OS/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/h4-9,14,16,19H,3,10-13,15,17-18H2,1-2H3
• InChIKey: IHCWNZMAIQPSNT-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 56.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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-(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 78426843) is 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-(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-(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)CN4CC(F)(F)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of 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 IHCWNZMAIQPSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6OS/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/h4-9,14,16,19H,3,10-13,15,17-18H2,1-2H3.

What are the key properties of 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-(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 568.67 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 78426843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).