2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C29H34FN7OS — CID 90420795

About 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 90420795) has the molecular formula C29H34FN7OS and a molecular weight of 547.70 g/mol. Its IUPAC name is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
• PubChem CID: 90420795
• Molecular Formula: C29H34FN7OS
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.25
• IUPAC Name: 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
• SMILES: CCc1nc2ccc(N3CCN(CC(=O)N4CCCC4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C29H34FN7OS/c1-3-24-28(33(2)29-32-25(20-39-29)21-6-8-22(30)9-7-21)37-18-23(10-11-26(37)31-24)35-16-14-34(15-17-35)19-27(38)36-12-4-5-13-36/h6-11,18,20H,3-5,12-17,19H2,1-2H3
• InChIKey: LGGZTXFXZBKPEW-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 60.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 90420795) is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is CCc1nc2ccc(N3CCN(CC(=O)N4CCCC4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?

The InChIKey is LGGZTXFXZBKPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7OS/c1-3-24-28(33(2)29-32-25(20-39-29)21-6-8-22(30)9-7-21)37-18-23(10-11-26(37)31-24)35-16-14-34(15-17-35)19-27(38)36-12-4-5-13-36/h6-11,18,20H,3-5,12-17,19H2,1-2H3.

What are the key properties of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?

2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 547.70 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 90420795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).