N-[1-[2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]acetamide

C37H39F2N7O2S — CID 142728599

About N-[1-[2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]acetamide

N-[1-[2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]acetamide (PubChem CID 142728599) has the molecular formula C37H39F2N7O2S and a molecular weight of 683.83 g/mol. Its IUPAC name is N-[1-[2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]acetamide
• PubChem CID: 142728599
• Molecular Formula: C37H39F2N7O2S
• Molecular Weight: 683.83 g/mol
• Exact Mass: 683.29
• IUPAC Name: N-[1-[2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]acetamide
• SMILES: CCc1nc2ccc(N3CCN(CC(=O)N4CCC(NC(C)=O)C4)CC3)cn2c1-c1ccc(-c2nc(-c3ccc(F)cc3)cs2)c(C)c1F
• InChI: InChI=1S/C37H39F2N7O2S/c1-4-31-36(30-11-10-29(23(2)35(30)39)37-42-32(22-49-37)25-5-7-26(38)8-6-25)46-20-28(9-12-33(46)41-31)44-17-15-43(16-18-44)21-34(48)45-14-13-27(19-45)40-24(3)47/h5-12,20,22,27H,4,13-19,21H2,1-3H3,(H,40,47)
• InChIKey: MELSZVVMGQOKDY-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 86.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.83
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]acetamide?

The IUPAC name of N-[1-[2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]acetamide (CID 142728599) is N-[1-[2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]acetamide.

What is the SMILES notation for N-[1-[2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]acetamide?

The canonical SMILES for N-[1-[2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]acetamide is CCc1nc2ccc(N3CCN(CC(=O)N4CCC(NC(C)=O)C4)CC3)cn2c1-c1ccc(-c2nc(-c3ccc(F)cc3)cs2)c(C)c1F.

What is the InChIKey of N-[1-[2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]acetamide?

The InChIKey is MELSZVVMGQOKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2N7O2S/c1-4-31-36(30-11-10-29(23(2)35(30)39)37-42-32(22-49-37)25-5-7-26(38)8-6-25)46-20-28(9-12-33(46)41-31)44-17-15-43(16-18-44)21-34(48)45-14-13-27(19-45)40-24(3)47/h5-12,20,22,27H,4,13-19,21H2,1-3H3,(H,40,47).

What are the key properties of N-[1-[2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]acetamide?

N-[1-[2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]acetamide has a molecular weight of 683.83 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazin-1-yl]acetyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 142728599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).