(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-[2-methyl-5-(methylsulfamoyl)phenyl]phenyl]pyrrolidine-2-carboxamide

C35H33F2N7O5S — CID 157235964

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-[2-methyl-5-(methylsulfamoyl)phenyl]phenyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-[2-methyl-5-(methylsulfamoyl)phenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 157235964) has the molecular formula C35H33F2N7O5S and a molecular weight of 701.76 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-[2-methyl-5-(methylsulfamoyl)phenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-[2-methyl-5-(methylsulfamoyl)phenyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 157235964
• Molecular Formula: C35H33F2N7O5S
• Molecular Weight: 701.76 g/mol
• Exact Mass: 701.22
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-[2-methyl-5-(methylsulfamoyl)phenyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: CNS(=O)(=O)c1ccc(C)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)ccc43)c2F)c1
• InChI: InChI=1S/C35H33F2N7O5S/c1-19-8-10-25(50(48,49)38-4)14-27(19)26-6-5-7-29(33(26)37)41-35(47)31-13-24(36)17-43(31)32(46)18-44-30-11-9-22(23-15-39-21(3)40-16-23)12-28(30)34(42-44)20(2)45/h5-12,14-16,24,31,38H,13,17-18H2,1-4H3,(H,41,47)/t24-,31+/m1/s1
• InChIKey: SOFALVAITRGZKI-XJFCNFDWSA-N
• XLogP: 4.60
• TPSA: 156.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.76
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-[2-methyl-5-(methylsulfamoyl)phenyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-[2-methyl-5-(methylsulfamoyl)phenyl]phenyl]pyrrolidine-2-carboxamide (CID 157235964) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-[2-methyl-5-(methylsulfamoyl)phenyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-[2-methyl-5-(methylsulfamoyl)phenyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-[2-methyl-5-(methylsulfamoyl)phenyl]phenyl]pyrrolidine-2-carboxamide is CNS(=O)(=O)c1ccc(C)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)ccc43)c2F)c1.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-[2-methyl-5-(methylsulfamoyl)phenyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is SOFALVAITRGZKI-XJFCNFDWSA-N. The full InChI is InChI=1S/C35H33F2N7O5S/c1-19-8-10-25(50(48,49)38-4)14-27(19)26-6-5-7-29(33(26)37)41-35(47)31-13-24(36)17-43(31)32(46)18-44-30-11-9-22(23-15-39-21(3)40-16-23)12-28(30)34(42-44)20(2)45/h5-12,14-16,24,31,38H,13,17-18H2,1-4H3,(H,41,47)/t24-,31+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-[2-methyl-5-(methylsulfamoyl)phenyl]phenyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-[2-methyl-5-(methylsulfamoyl)phenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 701.76 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-[2-methyl-5-(methylsulfamoyl)phenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157235964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).