2-[2-[[6-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile

C29H29F3N8OS — CID 78427129

About 2-[2-[[6-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile

2-[2-[[6-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile (PubChem CID 78427129) has the molecular formula C29H29F3N8OS and a molecular weight of 594.67 g/mol. Its IUPAC name is 2-[2-[[6-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[2-[[6-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile
• PubChem CID: 78427129
• Molecular Formula: C29H29F3N8OS
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.21
• IUPAC Name: 2-[2-[[6-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile
• SMILES: CCc1nc2ccc(N3CCN(CC(=O)N4CC(F)(F)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)cs1
• InChI: InChI=1S/C29H29F3N8OS/c1-3-23-27(36(2)28-35-24(16-42-28)22-6-4-20(30)12-19(22)13-33)40-14-21(5-7-25(40)34-23)38-10-8-37(9-11-38)15-26(41)39-17-29(31,32)18-39/h4-7,12,14,16H,3,8-11,15,17-18H2,1-2H3
• InChIKey: ULDYRABGTYOLFP-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 84.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile?

The IUPAC name of 2-[2-[[6-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile (CID 78427129) is 2-[2-[[6-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile.

What is the SMILES notation for 2-[2-[[6-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile?

The canonical SMILES for 2-[2-[[6-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile is CCc1nc2ccc(N3CCN(CC(=O)N4CC(F)(F)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)cs1.

What is the InChIKey of 2-[2-[[6-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile?

The InChIKey is ULDYRABGTYOLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8OS/c1-3-23-27(36(2)28-35-24(16-42-28)22-6-4-20(30)12-19(22)13-33)40-14-21(5-7-25(40)34-23)38-10-8-37(9-11-38)15-26(41)39-17-29(31,32)18-39/h4-7,12,14,16H,3,8-11,15,17-18H2,1-2H3.

What are the key properties of 2-[2-[[6-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile?

2-[2-[[6-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile has a molecular weight of 594.67 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-[4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 78427129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).