2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide

C27H29FN8OS — CID 90420232

About 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide

2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide (PubChem CID 90420232) has the molecular formula C27H29FN8OS and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide
• PubChem CID: 90420232
• Molecular Formula: C27H29FN8OS
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.22
• IUPAC Name: 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide
• SMILES: CCc1nc2ccc(N3CCN(CC(=O)NC)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)cs1
• InChI: InChI=1S/C27H29FN8OS/c1-4-22-26(33(3)27-32-23(17-38-27)21-7-5-19(28)13-18(21)14-29)36-15-20(6-8-24(36)31-22)35-11-9-34(10-12-35)16-25(37)30-2/h5-8,13,15,17H,4,9-12,16H2,1-3H3,(H,30,37)
• InChIKey: ZBWCCKDEPNMVJU-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 92.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide?

The IUPAC name of 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide (CID 90420232) is 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide.

What is the SMILES notation for 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide?

The canonical SMILES for 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide is CCc1nc2ccc(N3CCN(CC(=O)NC)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2C#N)cs1.

What is the InChIKey of 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide?

The InChIKey is ZBWCCKDEPNMVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8OS/c1-4-22-26(33(3)27-32-23(17-38-27)21-7-5-19(28)13-18(21)14-29)36-15-20(6-8-24(36)31-22)35-11-9-34(10-12-35)16-25(37)30-2/h5-8,13,15,17H,4,9-12,16H2,1-3H3,(H,30,37).

What are the key properties of 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide?

2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 532.65 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[4-(2-cyano-4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 90420232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).