tert-butyl 2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

C33H38F2N4O6S — CID 175045357

About tert-butyl 2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

tert-butyl 2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (PubChem CID 175045357) has the molecular formula C33H38F2N4O6S and a molecular weight of 656.75 g/mol. Its IUPAC name is tert-butyl 2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• PubChem CID: 175045357
• Molecular Formula: C33H38F2N4O6S
• Molecular Weight: 656.75 g/mol
• Exact Mass: 656.25
• IUPAC Name: tert-butyl 2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• SMILES: COc1ccc(CN(C)S(=O)(=O)c2cc(F)c(-c3nc4cc(C)ccn4c3CC3CN(C(=O)OC(C)(C)C)CCO3)c(F)c2)cc1
• InChI: InChI=1S/C33H38F2N4O6S/c1-21-11-12-39-28(16-24-20-38(13-14-44-24)32(40)45-33(2,3)4)31(36-29(39)15-21)30-26(34)17-25(18-27(30)35)46(41,42)37(5)19-22-7-9-23(43-6)10-8-22/h7-12,15,17-18,24H,13-14,16,19-20H2,1-6H3
• InChIKey: GAPDNJUVJGHFFM-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 102.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.75
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (CID 175045357) is tert-butyl 2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

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

The canonical SMILES for tert-butyl 2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is COc1ccc(CN(C)S(=O)(=O)c2cc(F)c(-c3nc4cc(C)ccn4c3CC3CN(C(=O)OC(C)(C)C)CCO3)c(F)c2)cc1.

What is the InChIKey of tert-butyl 2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The InChIKey is GAPDNJUVJGHFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N4O6S/c1-21-11-12-39-28(16-24-20-38(13-14-44-24)32(40)45-33(2,3)4)31(36-29(39)15-21)30-26(34)17-25(18-27(30)35)46(41,42)37(5)19-22-7-9-23(43-6)10-8-22/h7-12,15,17-18,24H,13-14,16,19-20H2,1-6H3.

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

tert-butyl 2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate has a molecular weight of 656.75 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[2,6-difluoro-4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 175045357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).