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

C34H30ClF2N7O5S — CID 126643097

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[2-chloro-5-(methylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCNS(=O)(=O)c1ccc(Cl)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/C34H30ClF2N7O5S/c1-18(45)33-26-11-20(21-14-39-19(2)40-15-21)7-10-29(26)44(42-33)17-31(46)43-16-22(36)12-30(43)34(47)41-28-6-4-5-24(32(28)37)25-13-23(8-9-27(25)35)50(48,49)38-3/h4-11,13-15,22,30,38H,12,16-17H2,1-3H3,(H,41,47)/t22-,30+/m1/s1
InChIKeyZLAJFNIIBSQNMV-RCRUUEGKSA-N
MW722.17 g/mol
LogP4.95
Rot. Bonds9

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[2-chloro-5-(methylsulfamoyl)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-(methylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643097) has the molecular formula C34H30ClF2N7O5S and a molecular weight of 722.17 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-(methylsulfamoyl)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-(methylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126643097
Molecular FormulaC34H30ClF2N7O5S
Molecular Weight722.17 g/mol
Exact Mass721.17
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[2-chloro-5-(methylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCNS(=O)(=O)c1ccc(Cl)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/C34H30ClF2N7O5S/c1-18(45)33-26-11-20(21-14-39-19(2)40-15-21)7-10-29(26)44(42-33)17-31(46)43-16-22(36)12-30(43)34(47)41-28-6-4-5-24(32(28)37)25-13-23(8-9-27(25)35)50(48,49)38-3/h4-11,13-15,22,30,38H,12,16-17H2,1-3H3,(H,41,47)/t22-,30+/m1/s1
InChIKeyZLAJFNIIBSQNMV-RCRUUEGKSA-N
XLogP4.95
TPSA156.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.17
LogP ≤ 54.95
H-Bond Donors ≤ 52
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-(methylsulfamoyl)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-(methylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126643097) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-[2-chloro-5-(methylsulfamoyl)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-(methylsulfamoyl)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-(methylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CNS(=O)(=O)c1ccc(Cl)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-[2-chloro-5-(methylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ZLAJFNIIBSQNMV-RCRUUEGKSA-N. The full InChI is InChI=1S/C34H30ClF2N7O5S/c1-18(45)33-26-11-20(21-14-39-19(2)40-15-21)7-10-29(26)44(42-33)17-31(46)43-16-22(36)12-30(43)34(47)41-28-6-4-5-24(32(28)37)25-13-23(8-9-27(25)35)50(48,49)38-3/h4-11,13-15,22,30,38H,12,16-17H2,1-3H3,(H,41,47)/t22-,30+/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-(methylsulfamoyl)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-(methylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 722.17 g/mol, XLogP of 4.95, 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]-N-[3-[2-chloro-5-(methylsulfamoyl)phenyl]-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).