ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate

C28H30FN5O2S — CID 90446855

About ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate

ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate (PubChem CID 90446855) has the molecular formula C28H30FN5O2S and a molecular weight of 519.65 g/mol. Its IUPAC name is ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate
• PubChem CID: 90446855
• Molecular Formula: C28H30FN5O2S
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.21
• IUPAC Name: ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate
• SMILES: CCOC(=O)CN1CC=C(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3c2)CC1
• InChI: InChI=1S/C28H30FN5O2S/c1-4-23-27(32(3)28-31-24(18-37-28)20-6-9-22(29)10-7-20)34-16-21(8-11-25(34)30-23)19-12-14-33(15-13-19)17-26(35)36-5-2/h6-12,16,18H,4-5,13-15,17H2,1-3H3
• InChIKey: JQMLAGMGFGLUGA-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 62.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate (CID 90446855) is ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate is CCOC(=O)CN1CC=C(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3c2)CC1.

What is the InChIKey of ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate?

The InChIKey is JQMLAGMGFGLUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2S/c1-4-23-27(32(3)28-31-24(18-37-28)20-6-9-22(29)10-7-20)34-16-21(8-11-25(34)30-23)19-12-14-33(15-13-19)17-26(35)36-5-2/h6-12,16,18H,4-5,13-15,17H2,1-3H3.

What are the key properties of ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate?

ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate has a molecular weight of 519.65 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate is sourced from PubChem (CID 90446855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).