3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(4,4-difluorocyclohexyl)oxybenzoic acid

C31H30F3N5O7S — CID 168991141

About 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(4,4-difluorocyclohexyl)oxybenzoic acid

3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(4,4-difluorocyclohexyl)oxybenzoic acid (PubChem CID 168991141) has the molecular formula C31H30F3N5O7S and a molecular weight of 673.67 g/mol. Its IUPAC name is 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(4,4-difluorocyclohexyl)oxybenzoic acid.

Molecular Properties

• Compound Name: 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(4,4-difluorocyclohexyl)oxybenzoic acid
• PubChem CID: 168991141
• Molecular Formula: C31H30F3N5O7S
• Molecular Weight: 673.67 g/mol
• Exact Mass: 673.18
• IUPAC Name: 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(4,4-difluorocyclohexyl)oxybenzoic acid
• SMILES: COc1ncc(-c2cc(F)c3c(Nc4cc(OC5CCC(F)(F)CC5)cc(C(=O)O)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1
• InChI: InChI=1S/C31H30F3N5O7S/c1-44-28-22(14-36-30(38-28)45-2)16-11-23(32)26-24(12-16)35-15-25(47(42,43)39-18-3-4-18)27(26)37-19-9-17(29(40)41)10-21(13-19)46-20-5-7-31(33,34)8-6-20/h9-15,18,20,39H,3-8H2,1-2H3,(H,35,37)(H,40,41)
• InChIKey: YPSUURBWSGTSEF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 161.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.67
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(4,4-difluorocyclohexyl)oxybenzoic acid?

The IUPAC name of 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(4,4-difluorocyclohexyl)oxybenzoic acid (CID 168991141) is 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(4,4-difluorocyclohexyl)oxybenzoic acid.

What is the SMILES notation for 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(4,4-difluorocyclohexyl)oxybenzoic acid?

The canonical SMILES for 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(4,4-difluorocyclohexyl)oxybenzoic acid is COc1ncc(-c2cc(F)c3c(Nc4cc(OC5CCC(F)(F)CC5)cc(C(=O)O)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1.

What is the InChIKey of 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(4,4-difluorocyclohexyl)oxybenzoic acid?

The InChIKey is YPSUURBWSGTSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O7S/c1-44-28-22(14-36-30(38-28)45-2)16-11-23(32)26-24(12-16)35-15-25(47(42,43)39-18-3-4-18)27(26)37-19-9-17(29(40)41)10-21(13-19)46-20-5-7-31(33,34)8-6-20/h9-15,18,20,39H,3-8H2,1-2H3,(H,35,37)(H,40,41).

What are the key properties of 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(4,4-difluorocyclohexyl)oxybenzoic acid?

3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(4,4-difluorocyclohexyl)oxybenzoic acid has a molecular weight of 673.67 g/mol, XLogP of 5.69, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-5-(4,4-difluorocyclohexyl)oxybenzoic acid is sourced from PubChem (CID 168991141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).