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

C35H32ClF2N7O5S — CID 126643209

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(S(=O)(=O)N(C)C)ccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H32ClF2N7O5S/c1-19(46)34-27-12-21(22-15-39-20(2)40-16-22)8-11-30(27)45(42-34)18-32(47)44-17-23(37)13-31(44)35(48)41-29-7-5-6-25(33(29)38)26-14-24(9-10-28(26)36)51(49,50)43(3)4/h5-12,14-16,23,31H,13,17-18H2,1-4H3,(H,41,48)/t23-,31+/m1/s1
InChIKeyZEJAWACPRFOOES-IPBJYNAHSA-N
MW736.20 g/mol
LogP5.29
Rot. Bonds9

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643209) has the molecular formula C35H32ClF2N7O5S and a molecular weight of 736.20 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[2-chloro-5-(dimethylsulfamoyl)phenyl]-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-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126643209
Molecular FormulaC35H32ClF2N7O5S
Molecular Weight736.20 g/mol
Exact Mass735.18
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(S(=O)(=O)N(C)C)ccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H32ClF2N7O5S/c1-19(46)34-27-12-21(22-15-39-20(2)40-16-22)8-11-30(27)45(42-34)18-32(47)44-17-23(37)13-31(44)35(48)41-29-7-5-6-25(33(29)38)26-14-24(9-10-28(26)36)51(49,50)43(3)4/h5-12,14-16,23,31H,13,17-18H2,1-4H3,(H,41,48)/t23-,31+/m1/s1
InChIKeyZEJAWACPRFOOES-IPBJYNAHSA-N
XLogP5.29
TPSA147.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.20
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-[2-chloro-5-(dimethylsulfamoyl)phenyl]-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-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126643209) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[2-chloro-5-(dimethylsulfamoyl)phenyl]-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-[2-chloro-5-(dimethylsulfamoyl)phenyl]-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-[2-chloro-5-(dimethylsulfamoyl)phenyl]-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)ccc3Cl)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-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ZEJAWACPRFOOES-IPBJYNAHSA-N. The full InChI is InChI=1S/C35H32ClF2N7O5S/c1-19(46)34-27-12-21(22-15-39-20(2)40-16-22)8-11-30(27)45(42-34)18-32(47)44-17-23(37)13-31(44)35(48)41-29-7-5-6-25(33(29)38)26-14-24(9-10-28(26)36)51(49,50)43(3)4/h5-12,14-16,23,31H,13,17-18H2,1-4H3,(H,41,48)/t23-,31+/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-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 736.20 g/mol, XLogP of 5.29, 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-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).