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

C34H31F2N7O5S — CID 157235963

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-sulfamoylphenyl)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-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 157235963) has the molecular formula C34H31F2N7O5S and a molecular weight of 687.73 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-sulfamoylphenyl)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-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 157235963
• Molecular Formula: C34H31F2N7O5S
• Molecular Weight: 687.73 g/mol
• Exact Mass: 687.21
• 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-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(S(N)(=O)=O)ccc3C)c2F)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C34H31F2N7O5S/c1-18-7-9-24(49(37,47)48)13-26(18)25-5-4-6-28(32(25)36)40-34(46)30-12-23(35)16-42(30)31(45)17-43-29-10-8-21(22-14-38-20(3)39-15-22)11-27(29)33(41-43)19(2)44/h4-11,13-15,23,30H,12,16-17H2,1-3H3,(H,40,46)(H2,37,47,48)/t23-,30+/m1/s1
• InChIKey: GREDLWOBEMEFOH-DJUQAAIZSA-N
• XLogP: 4.34
• TPSA: 170.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.73
LogP ≤ 5	4.34
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-sulfamoylphenyl)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-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide (CID 157235963) 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-sulfamoylphenyl)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-sulfamoylphenyl)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-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(S(N)(=O)=O)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]-4-fluoro-N-[2-fluoro-3-(2-methyl-5-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide?

The InChIKey is GREDLWOBEMEFOH-DJUQAAIZSA-N. The full InChI is InChI=1S/C34H31F2N7O5S/c1-18-7-9-24(49(37,47)48)13-26(18)25-5-4-6-28(32(25)36)40-34(46)30-12-23(35)16-42(30)31(45)17-43-29-10-8-21(22-14-38-20(3)39-15-22)11-27(29)33(41-43)19(2)44/h4-11,13-15,23,30H,12,16-17H2,1-3H3,(H,40,46)(H2,37,47,48)/t23-,30+/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-sulfamoylphenyl)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-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 687.73 g/mol, XLogP of 4.34, 8 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-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157235963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).