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CID 38993673

PubChem CID
38993673
Structure
CID 38993673_small.png
Molecular Formula
Status
Non-live
Molecular Weight
469.5 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 38993673.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(4R)-4-(furan-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[5-(4-methylphenyl)-2-phenylpyrazol-3-yl]acetamide

2.1.2 InChI

InChI=1S/C26H23N5O4/c1-17-10-12-18(13-11-17)20-15-22(31(29-20)19-7-4-3-5-8-19)27-23(32)16-30-24(33)26(2,28-25(30)34)21-9-6-14-35-21/h3-15H,16H2,1-2H3,(H,27,32)(H,28,34)/t26-/m1/s1

2.1.3 InChIKey

XCIXHAUCOCQFMJ-AREMUKBSSA-N

2.1.4 SMILES

CC1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)CN3C(=O)[C@@](NC3=O)(C)C4=CC=CO4)C5=CC=CC=C5

2.2 Molecular Formula

C26H23N5O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
469.5 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
469.17500423 g/mol
Property Name
Monoisotopic Mass
Property Value
469.17500423 g/mol
Property Name
Topological Polar Surface Area
Property Value
109 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
810
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS