2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]-8-methylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone

C36H38F2N6O2S — CID 142728513

About 2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]-8-methylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone

2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]-8-methylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 142728513) has the molecular formula C36H38F2N6O2S and a molecular weight of 656.80 g/mol. Its IUPAC name is 2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]-8-methylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]-8-methylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
• PubChem CID: 142728513
• Molecular Formula: C36H38F2N6O2S
• Molecular Weight: 656.80 g/mol
• Exact Mass: 656.27
• IUPAC Name: 2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]-8-methylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
• SMILES: CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC[C@@H](O)C4)CC3)cn2c1-c1ccc(-c2nc(-c3ccc(F)cc3)cs2)c(C)c1F
• InChI: InChI=1S/C36H38F2N6O2S/c1-4-30-34(29-10-9-28(23(3)33(29)38)36-40-31(21-47-36)24-5-7-25(37)8-6-24)44-18-26(17-22(2)35(44)39-30)42-15-13-41(14-16-42)20-32(46)43-12-11-27(45)19-43/h5-10,17-18,21,27,45H,4,11-16,19-20H2,1-3H3/t27-/m1/s1
• InChIKey: PCUQKWYHFYLOQX-HHHXNRCGSA-N
• XLogP: 5.96
• TPSA: 77.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.80
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]-8-methylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]-8-methylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone (CID 142728513) is 2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]-8-methylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]-8-methylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]-8-methylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone is CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC[C@@H](O)C4)CC3)cn2c1-c1ccc(-c2nc(-c3ccc(F)cc3)cs2)c(C)c1F.

What is the InChIKey of 2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]-8-methylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?

The InChIKey is PCUQKWYHFYLOQX-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H38F2N6O2S/c1-4-30-34(29-10-9-28(23(3)33(29)38)36-40-31(21-47-36)24-5-7-25(37)8-6-24)44-18-26(17-22(2)35(44)39-30)42-15-13-41(14-16-42)20-32(46)43-12-11-27(45)19-43/h5-10,17-18,21,27,45H,4,11-16,19-20H2,1-3H3/t27-/m1/s1.

What are the key properties of 2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]-8-methylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?

2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]-8-methylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 656.80 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]-8-methylimidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 142728513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).