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

C29H31FN8OS — CID 90420495

About 2-[2-[[6-[4-[2-(azetidin-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-(azetidin-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 90420495) has the molecular formula C29H31FN8OS and a molecular weight of 558.69 g/mol. Its IUPAC name is 2-[2-[[6-[4-[2-(azetidin-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-(azetidin-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: 90420495
• Molecular Formula: C29H31FN8OS
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.23
• IUPAC Name: 2-[2-[[6-[4-[2-(azetidin-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)N4CCC4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)cs1
• InChI: InChI=1S/C29H31FN8OS/c1-3-24-28(34(2)29-33-25(19-40-29)23-7-5-21(30)15-20(23)16-31)38-17-22(6-8-26(38)32-24)36-13-11-35(12-14-36)18-27(39)37-9-4-10-37/h5-8,15,17,19H,3-4,9-14,18H2,1-2H3
• InChIKey: CILREKGZMLVXSQ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 84.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[4-[2-(azetidin-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-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-1,3-thiazol-4-yl]-5-fluorobenzonitrile (CID 90420495) is 2-[2-[[6-[4-[2-(azetidin-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-(azetidin-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-(azetidin-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)N4CCC4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)cs1.

What is the InChIKey of 2-[2-[[6-[4-[2-(azetidin-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 CILREKGZMLVXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8OS/c1-3-24-28(34(2)29-33-25(19-40-29)23-7-5-21(30)15-20(23)16-31)38-17-22(6-8-26(38)32-24)36-13-11-35(12-14-36)18-27(39)37-9-4-10-37/h5-8,15,17,19H,3-4,9-14,18H2,1-2H3.

What are the key properties of 2-[2-[[6-[4-[2-(azetidin-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-(azetidin-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 558.69 g/mol, XLogP of 4.15, 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-(azetidin-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 90420495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).