(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]-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-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide

C105H99F6N21O15S3 — CID 157235962

IUPAC(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]-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-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=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.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.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
InChIInChI=1S/C36H35F2N7O5S.C35H33F2N7O5S.C34H31F2N7O5S/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;1-19-8-10-25(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;1-18-7-9-24(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/h6-13,15-17,25,32H,14,18-19H2,1-5H3,(H,41,48);5-12,14-16,24,31,38H,13,17-18H2,1-4H3,(H,41,47);4-11,13-15,23,30H,12,16-17H2,1-3H3,(H,40,46)(H2,37,47,48)/t25-,32+;24-,31+;23-,30+/m111/s1
InChIKeyAUQFXXILKJTZBD-XHHVEOFRSA-N
MW2105.27 g/mol
LogP13.90
Rot. Bonds26

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]-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-sulfamoylphenyl)phenyl]pyrrolidine-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;(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-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 157235962) has the molecular formula C105H99F6N21O15S3 and a molecular weight of 2105.27 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;(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-sulfamoylphenyl)phenyl]pyrrolidine-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;(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-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID157235962
Molecular FormulaC105H99F6N21O15S3
Molecular Weight2105.27 g/mol
Exact Mass2103.67
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;(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-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide
SMILESCC(=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.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.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
InChIInChI=1S/C36H35F2N7O5S.C35H33F2N7O5S.C34H31F2N7O5S/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;1-19-8-10-25(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;1-18-7-9-24(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/h6-13,15-17,25,32H,14,18-19H2,1-5H3,(H,41,48);5-12,14-16,24,31,38H,13,17-18H2,1-4H3,(H,41,47);4-11,13-15,23,30H,12,16-17H2,1-3H3,(H,40,46)(H2,37,47,48)/t25-,32+;24-,31+;23-,30+/m111/s1
InChIKeyAUQFXXILKJTZBD-XHHVEOFRSA-N
XLogP13.90
TPSA473.95 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002105.27
LogP ≤ 513.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Analyze (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]-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-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;(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-sulfamoylphenyl)phenyl]pyrrolidine-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;(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-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide (CID 157235962) 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;(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-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]-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]-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-sulfamoylphenyl)phenyl]pyrrolidine-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;(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-sulfamoylphenyl)phenyl]pyrrolidine-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.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.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]-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]-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-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is AUQFXXILKJTZBD-XHHVEOFRSA-N. The full InChI is InChI=1S/C36H35F2N7O5S.C35H33F2N7O5S.C34H31F2N7O5S/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;1-19-8-10-25(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;1-18-7-9-24(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/h6-13,15-17,25,32H,14,18-19H2,1-5H3,(H,41,48);5-12,14-16,24,31,38H,13,17-18H2,1-4H3,(H,41,47);4-11,13-15,23,30H,12,16-17H2,1-3H3,(H,40,46)(H2,37,47,48)/t25-,32+;24-,31+;23-,30+/m111/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]-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-sulfamoylphenyl)phenyl]pyrrolidine-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;(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-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 2105.27 g/mol, XLogP of 13.90, 26 rotatable bonds, 5 hydrogen bond donors, and 27 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;(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-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157235962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).