sodium [4-[[5-carbamoyl-4-(4-cyclopropyl-2-fluoroanilino)-2,3-difluorophenyl]methyl]-3-fluoro-2-pyridinyl]-(methylsulfamoyl)azanide

C23H20F4N5NaO3S — CID 171904222

About sodium [4-[[5-carbamoyl-4-(4-cyclopropyl-2-fluoroanilino)-2,3-difluorophenyl]methyl]-3-fluoro-2-pyridinyl]-(methylsulfamoyl)azanide

sodium [4-[[5-carbamoyl-4-(4-cyclopropyl-2-fluoroanilino)-2,3-difluorophenyl]methyl]-3-fluoro-2-pyridinyl]-(methylsulfamoyl)azanide (PubChem CID 171904222) has the molecular formula C23H20F4N5NaO3S and a molecular weight of 545.49 g/mol. Its IUPAC name is sodium [4-[[5-carbamoyl-4-(4-cyclopropyl-2-fluoroanilino)-2,3-difluorophenyl]methyl]-3-fluoro-2-pyridinyl]-(methylsulfamoyl)azanide.

Molecular Properties

• Compound Name: sodium [4-[[5-carbamoyl-4-(4-cyclopropyl-2-fluoroanilino)-2,3-difluorophenyl]methyl]-3-fluoro-2-pyridinyl]-(methylsulfamoyl)azanide
• PubChem CID: 171904222
• Molecular Formula: C23H20F4N5NaO3S
• Molecular Weight: 545.49 g/mol
• Exact Mass: 545.11
• IUPAC Name: sodium [4-[[5-carbamoyl-4-(4-cyclopropyl-2-fluoroanilino)-2,3-difluorophenyl]methyl]-3-fluoro-2-pyridinyl]-(methylsulfamoyl)azanide
• SMILES: CNS(=O)(=O)[N-]c1nccc(Cc2cc(C(N)=O)c(Nc3ccc(C4CC4)cc3F)c(F)c2F)c1F.[Na+]
• InChI: InChI=1S/C23H21F4N5O3S.Na/c1-29-36(34,35)32-23-19(26)13(6-7-30-23)8-14-9-15(22(28)33)21(20(27)18(14)25)31-17-5-4-12(10-16(17)24)11-2-3-11;/h4-7,9-11,29H,2-3,8H2,1H3,(H4,28,30,31,32,33);/q;+1/p-1
• InChIKey: SLRJSHZHLFKTEP-UHFFFAOYSA-M
• XLogP: 1.42
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.49
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of sodium [4-[[5-carbamoyl-4-(4-cyclopropyl-2-fluoroanilino)-2,3-difluorophenyl]methyl]-3-fluoro-2-pyridinyl]-(methylsulfamoyl)azanide?

The IUPAC name of sodium [4-[[5-carbamoyl-4-(4-cyclopropyl-2-fluoroanilino)-2,3-difluorophenyl]methyl]-3-fluoro-2-pyridinyl]-(methylsulfamoyl)azanide (CID 171904222) is sodium [4-[[5-carbamoyl-4-(4-cyclopropyl-2-fluoroanilino)-2,3-difluorophenyl]methyl]-3-fluoro-2-pyridinyl]-(methylsulfamoyl)azanide.

What is the SMILES notation for sodium [4-[[5-carbamoyl-4-(4-cyclopropyl-2-fluoroanilino)-2,3-difluorophenyl]methyl]-3-fluoro-2-pyridinyl]-(methylsulfamoyl)azanide?

The canonical SMILES for sodium [4-[[5-carbamoyl-4-(4-cyclopropyl-2-fluoroanilino)-2,3-difluorophenyl]methyl]-3-fluoro-2-pyridinyl]-(methylsulfamoyl)azanide is CNS(=O)(=O)[N-]c1nccc(Cc2cc(C(N)=O)c(Nc3ccc(C4CC4)cc3F)c(F)c2F)c1F.[Na+].

What is the InChIKey of sodium [4-[[5-carbamoyl-4-(4-cyclopropyl-2-fluoroanilino)-2,3-difluorophenyl]methyl]-3-fluoro-2-pyridinyl]-(methylsulfamoyl)azanide?

The InChIKey is SLRJSHZHLFKTEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21F4N5O3S.Na/c1-29-36(34,35)32-23-19(26)13(6-7-30-23)8-14-9-15(22(28)33)21(20(27)18(14)25)31-17-5-4-12(10-16(17)24)11-2-3-11;/h4-7,9-11,29H,2-3,8H2,1H3,(H4,28,30,31,32,33);/q;+1/p-1.

What are the key properties of sodium [4-[[5-carbamoyl-4-(4-cyclopropyl-2-fluoroanilino)-2,3-difluorophenyl]methyl]-3-fluoro-2-pyridinyl]-(methylsulfamoyl)azanide?

sodium [4-[[5-carbamoyl-4-(4-cyclopropyl-2-fluoroanilino)-2,3-difluorophenyl]methyl]-3-fluoro-2-pyridinyl]-(methylsulfamoyl)azanide has a molecular weight of 545.49 g/mol, XLogP of 1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [4-[[5-carbamoyl-4-(4-cyclopropyl-2-fluoroanilino)-2,3-difluorophenyl]methyl]-3-fluoro-2-pyridinyl]-(methylsulfamoyl)azanide is sourced from PubChem (CID 171904222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).