1-[3-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone

C36H36F2N6O2S — CID 142728621

About 1-[3-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone

1-[3-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone (PubChem CID 142728621) has the molecular formula C36H36F2N6O2S and a molecular weight of 654.79 g/mol. Its IUPAC name is 1-[3-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 142728621
• Molecular Formula: C36H36F2N6O2S
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.26
• IUPAC Name: 1-[3-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
• SMILES: CCc1nc2ccc(N3CCN(C(=O)C4CCN(C(C)=O)C4)CC3)cn2c1-c1ccc(-c2nc(-c3ccc(F)cc3)cs2)c(C)c1F
• InChI: InChI=1S/C36H36F2N6O2S/c1-4-30-34(29-11-10-28(22(2)33(29)38)35-40-31(21-47-35)24-5-7-26(37)8-6-24)44-20-27(9-12-32(44)39-30)41-15-17-42(18-16-41)36(46)25-13-14-43(19-25)23(3)45/h5-12,20-21,25H,4,13-19H2,1-3H3
• InChIKey: GSXHVRRNMQZGHG-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 74.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone (CID 142728621) is 1-[3-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone.

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

The canonical SMILES for 1-[3-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone is CCc1nc2ccc(N3CCN(C(=O)C4CCN(C(C)=O)C4)CC3)cn2c1-c1ccc(-c2nc(-c3ccc(F)cc3)cs2)c(C)c1F.

What is the InChIKey of 1-[3-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone?

The InChIKey is GSXHVRRNMQZGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N6O2S/c1-4-30-34(29-11-10-28(22(2)33(29)38)35-40-31(21-47-35)24-5-7-26(37)8-6-24)44-20-27(9-12-32(44)39-30)41-15-17-42(18-16-41)36(46)25-13-14-43(19-25)23(3)45/h5-12,20-21,25H,4,13-19H2,1-3H3.

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

1-[3-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone has a molecular weight of 654.79 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 142728621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).