6-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-4-(3,5-difluorophenoxy)pyridine-2-carboxylic acid

C30H23F3N6O7S — CID 168991027

About 6-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-4-(3,5-difluorophenoxy)pyridine-2-carboxylic acid

6-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-4-(3,5-difluorophenoxy)pyridine-2-carboxylic acid (PubChem CID 168991027) has the molecular formula C30H23F3N6O7S and a molecular weight of 668.61 g/mol. Its IUPAC name is 6-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-4-(3,5-difluorophenoxy)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-4-(3,5-difluorophenoxy)pyridine-2-carboxylic acid
• PubChem CID: 168991027
• Molecular Formula: C30H23F3N6O7S
• Molecular Weight: 668.61 g/mol
• Exact Mass: 668.13
• IUPAC Name: 6-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-4-(3,5-difluorophenoxy)pyridine-2-carboxylic acid
• SMILES: COc1ncc(-c2cc(F)c3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)n4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1
• InChI: InChI=1S/C30H23F3N6O7S/c1-44-28-20(12-35-30(38-28)45-2)14-5-21(33)26-22(6-14)34-13-24(47(42,43)39-17-3-4-17)27(26)37-25-11-19(10-23(36-25)29(40)41)46-18-8-15(31)7-16(32)9-18/h5-13,17,39H,3-4H2,1-2H3,(H,40,41)(H,34,36,37)
• InChIKey: VUJLIXXJVLMMRE-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 174.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.61
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-4-(3,5-difluorophenoxy)pyridine-2-carboxylic acid?

The IUPAC name of 6-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-4-(3,5-difluorophenoxy)pyridine-2-carboxylic acid (CID 168991027) is 6-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-4-(3,5-difluorophenoxy)pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-4-(3,5-difluorophenoxy)pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-4-(3,5-difluorophenoxy)pyridine-2-carboxylic acid is COc1ncc(-c2cc(F)c3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)n4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1.

What is the InChIKey of 6-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-4-(3,5-difluorophenoxy)pyridine-2-carboxylic acid?

The InChIKey is VUJLIXXJVLMMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N6O7S/c1-44-28-20(12-35-30(38-28)45-2)14-5-21(33)26-22(6-14)34-13-24(47(42,43)39-17-3-4-17)27(26)37-25-11-19(10-23(36-25)29(40)41)46-18-8-15(31)7-16(32)9-18/h5-13,17,39H,3-4H2,1-2H3,(H,40,41)(H,34,36,37).

What are the key properties of 6-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-4-(3,5-difluorophenoxy)pyridine-2-carboxylic acid?

6-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-4-(3,5-difluorophenoxy)pyridine-2-carboxylic acid has a molecular weight of 668.61 g/mol, XLogP of 5.20, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)-5-fluoroquinolin-4-yl]amino]-4-(3,5-difluorophenoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 168991027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).