2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-pyrrolidin-1-ylethanone

C31H37FN6O2S — CID 90446898

About 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-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)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 90446898) has the molecular formula C31H37FN6O2S and a molecular weight of 576.74 g/mol. Its IUPAC name is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-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)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-pyrrolidin-1-ylethanone
• PubChem CID: 90446898
• Molecular Formula: C31H37FN6O2S
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.27
• IUPAC Name: 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-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)c(CO)s1
• InChI: InChI=1S/C31H37FN6O2S/c1-3-25-30(35(2)31-34-29(26(20-39)41-31)22-6-9-24(32)10-7-22)38-18-23(8-11-27(38)33-25)21-12-16-36(17-13-21)19-28(40)37-14-4-5-15-37/h6-11,18,21,39H,3-5,12-17,19-20H2,1-2H3
• InChIKey: JZRADLYNLLZBLY-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 77.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-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)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-pyrrolidin-1-ylethanone (CID 90446898) is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-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)-5-(hydroxymethyl)-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)-5-(hydroxymethyl)-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)c(CO)s1.

What is the InChIKey of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-1-pyrrolidin-1-ylethanone?

The InChIKey is JZRADLYNLLZBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O2S/c1-3-25-30(35(2)31-34-29(26(20-39)41-31)22-6-9-24(32)10-7-22)38-18-23(8-11-27(38)33-25)21-12-16-36(17-13-21)19-28(40)37-14-4-5-15-37/h6-11,18,21,39H,3-5,12-17,19-20H2,1-2H3.

What are the key properties of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-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)-5-(hydroxymethyl)-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 576.74 g/mol, XLogP of 5.22, 8 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-[[4-(4-fluorophenyl)-5-(hydroxymethyl)-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 90446898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).