methyl (2S)-2-[[2-[4-(4-ethoxycarbonylimidazol-1-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

C27H27F2N5O5 — CID 154965110

About methyl (2S)-2-[[2-[4-(4-ethoxycarbonylimidazol-1-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

methyl (2S)-2-[[2-[4-(4-ethoxycarbonylimidazol-1-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (PubChem CID 154965110) has the molecular formula C27H27F2N5O5 and a molecular weight of 539.54 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[4-(4-ethoxycarbonylimidazol-1-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[4-(4-ethoxycarbonylimidazol-1-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• PubChem CID: 154965110
• Molecular Formula: C27H27F2N5O5
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.20
• IUPAC Name: methyl (2S)-2-[[2-[4-(4-ethoxycarbonylimidazol-1-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• SMILES: CCOC(=O)c1cn(-c2cc(F)c(-c3nc4cc(C)ccn4c3C[C@H]3CN(C(=O)OC)CCO3)c(F)c2)cn1
• InChI: InChI=1S/C27H27F2N5O5/c1-4-38-26(35)21-14-33(15-30-21)17-10-19(28)24(20(29)11-17)25-22(34-6-5-16(2)9-23(34)31-25)12-18-13-32(7-8-39-18)27(36)37-3/h5-6,9-11,14-15,18H,4,7-8,12-13H2,1-3H3/t18-/m0/s1
• InChIKey: MXIMIFGDDKEXFY-SFHVURJKSA-N
• XLogP: 3.96
• TPSA: 100.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[4-(4-ethoxycarbonylimidazol-1-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The IUPAC name of methyl (2S)-2-[[2-[4-(4-ethoxycarbonylimidazol-1-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (CID 154965110) is methyl (2S)-2-[[2-[4-(4-ethoxycarbonylimidazol-1-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

What is the SMILES notation for methyl (2S)-2-[[2-[4-(4-ethoxycarbonylimidazol-1-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The canonical SMILES for methyl (2S)-2-[[2-[4-(4-ethoxycarbonylimidazol-1-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is CCOC(=O)c1cn(-c2cc(F)c(-c3nc4cc(C)ccn4c3C[C@H]3CN(C(=O)OC)CCO3)c(F)c2)cn1.

What is the InChIKey of methyl (2S)-2-[[2-[4-(4-ethoxycarbonylimidazol-1-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The InChIKey is MXIMIFGDDKEXFY-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27F2N5O5/c1-4-38-26(35)21-14-33(15-30-21)17-10-19(28)24(20(29)11-17)25-22(34-6-5-16(2)9-23(34)31-25)12-18-13-32(7-8-39-18)27(36)37-3/h5-6,9-11,14-15,18H,4,7-8,12-13H2,1-3H3/t18-/m0/s1.

What are the key properties of methyl (2S)-2-[[2-[4-(4-ethoxycarbonylimidazol-1-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

methyl (2S)-2-[[2-[4-(4-ethoxycarbonylimidazol-1-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate has a molecular weight of 539.54 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[4-(4-ethoxycarbonylimidazol-1-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 154965110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).