(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C36H35F2N7O5S — CID 157235965

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 157235965) has the molecular formula C36H35F2N7O5S and a molecular weight of 715.78 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 157235965
• Molecular Formula: C36H35F2N7O5S
• Molecular Weight: 715.78 g/mol
• Exact Mass: 715.24
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(S(=O)(=O)N(C)C)ccc3C)c2F)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C36H35F2N7O5S/c1-20-9-11-26(51(49,50)43(4)5)15-28(20)27-7-6-8-30(34(27)38)41-36(48)32-14-25(37)18-44(32)33(47)19-45-31-12-10-23(24-16-39-22(3)40-17-24)13-29(31)35(42-45)21(2)46/h6-13,15-17,25,32H,14,18-19H2,1-5H3,(H,41,48)/t25-,32+/m1/s1
• InChIKey: QAABMWIMAUJGEQ-GOXGLGGOSA-N
• XLogP: 4.95
• TPSA: 147.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.78
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
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]-N-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 157235965) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(S(=O)(=O)N(C)C)ccc3C)c2F)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is QAABMWIMAUJGEQ-GOXGLGGOSA-N. The full InChI is InChI=1S/C36H35F2N7O5S/c1-20-9-11-26(51(49,50)43(4)5)15-28(20)27-7-6-8-30(34(27)38)41-36(48)32-14-25(37)18-44(32)33(47)19-45-31-12-10-23(24-16-39-22(3)40-17-24)13-29(31)35(42-45)21(2)46/h6-13,15-17,25,32H,14,18-19H2,1-5H3,(H,41,48)/t25-,32+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 715.78 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 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]-N-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 157235965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).