1-benzyl-4-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-2-one

C35H36FN7O2S — CID 78427392

About 1-benzyl-4-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-2-one

1-benzyl-4-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 78427392) has the molecular formula C35H36FN7O2S and a molecular weight of 637.79 g/mol. Its IUPAC name is 1-benzyl-4-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-benzyl-4-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-2-one
• PubChem CID: 78427392
• Molecular Formula: C35H36FN7O2S
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.26
• IUPAC Name: 1-benzyl-4-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-2-one
• SMILES: CCc1nc2ccc(N3CCN(C(=O)C4CC(=O)N(Cc5ccccc5)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C35H36FN7O2S/c1-3-29-33(39(2)35-38-30(23-46-35)25-9-11-27(36)12-10-25)43-22-28(13-14-31(43)37-29)40-15-17-41(18-16-40)34(45)26-19-32(44)42(21-26)20-24-7-5-4-6-8-24/h4-14,22-23,26H,3,15-21H2,1-2H3
• InChIKey: FQDUYGRXKPVFKL-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 77.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-4-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-2-one (CID 78427392) is 1-benzyl-4-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-2-one.

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

The canonical SMILES for 1-benzyl-4-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-2-one is CCc1nc2ccc(N3CCN(C(=O)C4CC(=O)N(Cc5ccccc5)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

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

The InChIKey is FQDUYGRXKPVFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN7O2S/c1-3-29-33(39(2)35-38-30(23-46-35)25-9-11-27(36)12-10-25)43-22-28(13-14-31(43)37-29)40-15-17-41(18-16-40)34(45)26-19-32(44)42(21-26)20-24-7-5-4-6-8-24/h4-14,22-23,26H,3,15-21H2,1-2H3.

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

1-benzyl-4-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 637.79 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 78427392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).