5-fluoro-1-[2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid

C26H26FN5O5S2 — CID 87261540

IUPAC5-fluoro-1-[2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CN(C1CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C1=O)c1ccc(F)cc12
InChIInChI=1S/C26H26FN5O5S2/c27-17-1-6-21-20(15-17)26(8-12-30(13-9-26)25(34)35)16-32(21)22-7-11-31(23(22)33)18-2-4-19(5-3-18)39(36,37)29-24-28-10-14-38-24/h1-6,10,14-15,22H,7-9,11-13,16H2,(H,28,29)(H,34,35)
InChIKeyCDBBRYZOTRLWKL-UHFFFAOYSA-N
MW571.66 g/mol
LogP3.72
Rot. Bonds5

About 5-fluoro-1-[2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid

5-fluoro-1-[2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid (PubChem CID 87261540) has the molecular formula C26H26FN5O5S2 and a molecular weight of 571.66 g/mol. Its IUPAC name is 5-fluoro-1-[2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-[2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid
PubChem CID87261540
Molecular FormulaC26H26FN5O5S2
Molecular Weight571.66 g/mol
Exact Mass571.14
IUPAC Name5-fluoro-1-[2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CN(C1CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C1=O)c1ccc(F)cc12
InChIInChI=1S/C26H26FN5O5S2/c27-17-1-6-21-20(15-17)26(8-12-30(13-9-26)25(34)35)16-32(21)22-7-11-31(23(22)33)18-2-4-19(5-3-18)39(36,37)29-24-28-10-14-38-24/h1-6,10,14-15,22H,7-9,11-13,16H2,(H,28,29)(H,34,35)
InChIKeyCDBBRYZOTRLWKL-UHFFFAOYSA-N
XLogP3.72
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of 5-fluoro-1-[2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid (CID 87261540) is 5-fluoro-1-[2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-[2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for 5-fluoro-1-[2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid is O=C(O)N1CCC2(CC1)CN(C1CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C1=O)c1ccc(F)cc12.
What is the InChIKey of 5-fluoro-1-[2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid?
The InChIKey is CDBBRYZOTRLWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O5S2/c27-17-1-6-21-20(15-17)26(8-12-30(13-9-26)25(34)35)16-32(21)22-7-11-31(23(22)33)18-2-4-19(5-3-18)39(36,37)29-24-28-10-14-38-24/h1-6,10,14-15,22H,7-9,11-13,16H2,(H,28,29)(H,34,35).
What are the key properties of 5-fluoro-1-[2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid?
5-fluoro-1-[2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid has a molecular weight of 571.66 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]spiro[2H-indole-3,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 87261540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).