methyl 3-[[3-(cyclobutylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoate

C33H28F3N5O7S — CID 168991064

About methyl 3-[[3-(cyclobutylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoate

methyl 3-[[3-(cyclobutylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoate (PubChem CID 168991064) has the molecular formula C33H28F3N5O7S and a molecular weight of 695.68 g/mol. Its IUPAC name is methyl 3-[[3-(cyclobutylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoate.

Molecular Properties

• Compound Name: methyl 3-[[3-(cyclobutylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoate
• PubChem CID: 168991064
• Molecular Formula: C33H28F3N5O7S
• Molecular Weight: 695.68 g/mol
• Exact Mass: 695.17
• IUPAC Name: methyl 3-[[3-(cyclobutylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoate
• SMILES: COC(=O)c1cc(Nc2c(S(=O)(=O)NC3CCC3)cnc3cc(-c4cnc(OC)nc4OC)cc(F)c23)cc(Oc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C33H28F3N5O7S/c1-45-31-25(15-38-33(40-31)47-3)17-9-26(36)29-27(10-17)37-16-28(49(43,44)41-21-5-4-6-21)30(29)39-22-7-18(32(42)46-2)8-23(14-22)48-24-12-19(34)11-20(35)13-24/h7-16,21,41H,4-6H2,1-3H3,(H,37,39)
• InChIKey: DTOSXMHFTNAJRI-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 150.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.68
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(cyclobutylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoate?

The IUPAC name of methyl 3-[[3-(cyclobutylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoate (CID 168991064) is methyl 3-[[3-(cyclobutylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoate.

What is the SMILES notation for methyl 3-[[3-(cyclobutylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoate?

The canonical SMILES for methyl 3-[[3-(cyclobutylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoate is COC(=O)c1cc(Nc2c(S(=O)(=O)NC3CCC3)cnc3cc(-c4cnc(OC)nc4OC)cc(F)c23)cc(Oc2cc(F)cc(F)c2)c1.

What is the InChIKey of methyl 3-[[3-(cyclobutylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoate?

The InChIKey is DTOSXMHFTNAJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O7S/c1-45-31-25(15-38-33(40-31)47-3)17-9-26(36)29-27(10-17)37-16-28(49(43,44)41-21-5-4-6-21)30(29)39-22-7-18(32(42)46-2)8-23(14-22)48-24-12-19(34)11-20(35)13-24/h7-16,21,41H,4-6H2,1-3H3,(H,37,39).

What are the key properties of methyl 3-[[3-(cyclobutylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoate?

methyl 3-[[3-(cyclobutylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoate has a molecular weight of 695.68 g/mol, XLogP of 6.28, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-(cyclobutylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(3,5-difluorophenoxy)benzoate is sourced from PubChem (CID 168991064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).