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

C29H31FN8O2S — CID 90446895

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

2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile (PubChem CID 90446895) has the molecular formula C29H31FN8O2S and a molecular weight of 574.69 g/mol. Its IUPAC name is 2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile
• PubChem CID: 90446895
• Molecular Formula: C29H31FN8O2S
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.23
• IUPAC Name: 2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile
• SMILES: CCc1nc2ccc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)cs1
• InChI: InChI=1S/C29H31FN8O2S/c1-3-24-28(34(2)29-33-25(18-41-29)23-6-4-20(30)12-19(23)13-31)38-14-21(5-7-26(38)32-24)36-10-8-35(9-11-36)17-27(40)37-15-22(39)16-37/h4-7,12,14,18,22,39H,3,8-11,15-17H2,1-2H3
• InChIKey: RRBPLYHOWVNGTJ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 104.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile (CID 90446895) is 2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile.

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

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

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

The InChIKey is RRBPLYHOWVNGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O2S/c1-3-24-28(34(2)29-33-25(18-41-29)23-6-4-20(30)12-19(23)13-31)38-14-21(5-7-26(38)32-24)36-10-8-35(9-11-36)17-27(40)37-15-22(39)16-37/h4-7,12,14,18,22,39H,3,8-11,15-17H2,1-2H3.

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

2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile has a molecular weight of 574.69 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 90446895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).