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

C30H35FN6OS — CID 90421207

About 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-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]piperidin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 90421207) has the molecular formula C30H35FN6OS and a molecular weight of 546.72 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]piperidin-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]piperidin-1-yl]-1-pyrrolidin-1-ylethanone
• PubChem CID: 90421207
• Molecular Formula: C30H35FN6OS
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.26
• IUPAC Name: 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-pyrrolidin-1-ylethanone
• SMILES: CCc1nc2ccc(C3CCN(CC(=O)N4CCCC4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C30H35FN6OS/c1-3-25-29(34(2)30-33-26(20-39-30)22-6-9-24(31)10-7-22)37-18-23(8-11-27(37)32-25)21-12-16-35(17-13-21)19-28(38)36-14-4-5-15-36/h6-11,18,20-21H,3-5,12-17,19H2,1-2H3
• InChIKey: JJGWEMFKSXSRRS-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 56.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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]piperidin-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]piperidin-1-yl]-1-pyrrolidin-1-ylethanone (CID 90421207) is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-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]piperidin-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]piperidin-1-yl]-1-pyrrolidin-1-ylethanone is CCc1nc2ccc(C3CCN(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]piperidin-1-yl]-1-pyrrolidin-1-ylethanone?

The InChIKey is JJGWEMFKSXSRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6OS/c1-3-25-29(34(2)30-33-26(20-39-30)22-6-9-24(31)10-7-22)37-18-23(8-11-27(37)32-25)21-12-16-35(17-13-21)19-28(38)36-14-4-5-15-36/h6-11,18,20-21H,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]piperidin-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]piperidin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 546.72 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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]piperidin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 90421207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).