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

C26H25F2N5O5 — CID 154965009

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

methyl (2S)-2-[[2-[2,6-difluoro-4-(4-methoxycarbonylimidazol-1-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (PubChem CID 154965009) has the molecular formula C26H25F2N5O5 and a molecular weight of 525.51 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[2,6-difluoro-4-(4-methoxycarbonylimidazol-1-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[2,6-difluoro-4-(4-methoxycarbonylimidazol-1-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• PubChem CID: 154965009
• Molecular Formula: C26H25F2N5O5
• Molecular Weight: 525.51 g/mol
• Exact Mass: 525.18
• IUPAC Name: methyl (2S)-2-[[2-[2,6-difluoro-4-(4-methoxycarbonylimidazol-1-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• SMILES: COC(=O)c1cn(-c2cc(F)c(-c3nc4cc(C)ccn4c3C[C@H]3CN(C(=O)OC)CCO3)c(F)c2)cn1
• InChI: InChI=1S/C26H25F2N5O5/c1-15-4-5-33-21(11-17-12-31(6-7-38-17)26(35)37-3)24(30-22(33)8-15)23-18(27)9-16(10-19(23)28)32-13-20(29-14-32)25(34)36-2/h4-5,8-10,13-14,17H,6-7,11-12H2,1-3H3/t17-/m0/s1
• InChIKey: QKZRNYRQDAWJAL-KRWDZBQOSA-N
• XLogP: 3.57
• TPSA: 100.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.51
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[2-[2,6-difluoro-4-(4-methoxycarbonylimidazol-1-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (CID 154965009) is methyl (2S)-2-[[2-[2,6-difluoro-4-(4-methoxycarbonylimidazol-1-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

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

The canonical SMILES for methyl (2S)-2-[[2-[2,6-difluoro-4-(4-methoxycarbonylimidazol-1-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is COC(=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-[2,6-difluoro-4-(4-methoxycarbonylimidazol-1-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The InChIKey is QKZRNYRQDAWJAL-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H25F2N5O5/c1-15-4-5-33-21(11-17-12-31(6-7-38-17)26(35)37-3)24(30-22(33)8-15)23-18(27)9-16(10-19(23)28)32-13-20(29-14-32)25(34)36-2/h4-5,8-10,13-14,17H,6-7,11-12H2,1-3H3/t17-/m0/s1.

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

methyl (2S)-2-[[2-[2,6-difluoro-4-(4-methoxycarbonylimidazol-1-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate has a molecular weight of 525.51 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[2,6-difluoro-4-(4-methoxycarbonylimidazol-1-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 154965009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).