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

C29H35F2N3O5 — CID 154965374

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

tert-butyl (2S)-2-[[2-(4-butoxycarbonyl-2,6-difluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (PubChem CID 154965374) has the molecular formula C29H35F2N3O5 and a molecular weight of 543.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-(4-butoxycarbonyl-2,6-difluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[2-(4-butoxycarbonyl-2,6-difluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• PubChem CID: 154965374
• Molecular Formula: C29H35F2N3O5
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.25
• IUPAC Name: tert-butyl (2S)-2-[[2-(4-butoxycarbonyl-2,6-difluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• SMILES: CCCCOC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@H]2CN(C(=O)OC(C)(C)C)CCO2)c(F)c1
• InChI: InChI=1S/C29H35F2N3O5/c1-6-7-11-38-27(35)19-14-21(30)25(22(31)15-19)26-23(34-9-8-18(2)13-24(34)32-26)16-20-17-33(10-12-37-20)28(36)39-29(3,4)5/h8-9,13-15,20H,6-7,10-12,16-17H2,1-5H3/t20-/m0/s1
• InChIKey: OYILTOWGRWCZIV-FQEVSTJZSA-N
• XLogP: 5.72
• TPSA: 82.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[[2-(4-butoxycarbonyl-2,6-difluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (CID 154965374) is tert-butyl (2S)-2-[[2-(4-butoxycarbonyl-2,6-difluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[[2-(4-butoxycarbonyl-2,6-difluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is CCCCOC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@H]2CN(C(=O)OC(C)(C)C)CCO2)c(F)c1.

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

The InChIKey is OYILTOWGRWCZIV-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H35F2N3O5/c1-6-7-11-38-27(35)19-14-21(30)25(22(31)15-19)26-23(34-9-8-18(2)13-24(34)32-26)16-20-17-33(10-12-37-20)28(36)39-29(3,4)5/h8-9,13-15,20H,6-7,10-12,16-17H2,1-5H3/t20-/m0/s1.

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

tert-butyl (2S)-2-[[2-(4-butoxycarbonyl-2,6-difluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate has a molecular weight of 543.61 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[2-(4-butoxycarbonyl-2,6-difluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 154965374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).