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NIBR3049

CAT: 0498-bs-6837C-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-6837C-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1260181-14-3
Conjugation
Unconjugated
Purity
98
Buffer
Powder
Solubility
Soluble in DMSO
Smiles
CC(C)(O)C(=O)N1CCN(CC1)C1=CC(C2=C(C3=CNC4=CC=CC=C43)C(=O)NC2=O)=C(C=C1)C(F)(F)F
Molecular Formula
C27 H25 F3 N4 O4
Molecular Weight
526.51
InChI
InChI=1S/C27H25F3N4O4/c1-26 (2,38) 25 (37) 34-11-9-33 (10-12-34) 15-7-8-19 (27 (28,29) 30) 17 (13-15) 21-22 (24 (36) 32-23 (21) 35) 18-14-31-20-6-4-3-5-16 (18) 20/h3-8,13-14,31,38H,9-12H2,1-2H3, (H,32,35,36)
Storage Conditions
Store in dry, dark place at -20C for 1 year.
Shelf Life
1 year
Appearance
Solid Power.

Chemical Information

3-(5-(4-(2-hydroxy-2-methylpropionyl)piperazin-1-yl)-2-trifluoromethylphenyl)-4-(1H-indol-3-yl)pyrrole-2,5-dione

structure in first source

CAS Number1260181-14-3
PubChem CID50925411
IUPAC Name3-[5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
Molecular FormulaC27H25F3N4O4
Molecular Weight526.5
XLogP2.9
Topological Polar Surface Area106
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity1000
SMILES
CC(C)(C(=O)N1CCN(CC1)C2=CC(=C(C=C2)C(F)(F)F)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54)O
InChI
InChI=1S/C27H25F3N4O4/c1-26(2,38)25(37)34-11-9-33(10-12-34)15-7-8-19(27(28,29)30)17(13-15)21-22(24(36)32-23(21)35)18-14-31-20-6-4-3-5-16(18)20/h3-8,13-14,31,38H,9-12H2,1-2H3,(H,32,35,36)
InChIKey
CLGRAWDGLMENOD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(5-(4-(2-hydroxy-2-methylpropionyl)piperazin-1-yl)-2-trifluoromethylphenyl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CAS: 1260181-14-3
CID: 50925411
Formula: C27H25F3N4O4
MW: 526.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight526.5
XLogP32.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass526.18278978
Monoisotopic Mass526.18278978
Topological Polar Surface Area106 Ų
Heavy Atom Count38
Formal Charge0
Complexity1000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
206831NIBR3049
217481JAK3/GSK-3b/PKCa Inhibitor (3- (5- (4- (2-Hydroxy-2-methyl-propionyl) -piperazin-1-yl) -2-trifluoromethyl-phenyl) -4- (1H-indol-3-yl) -pyrrole-2,5-dione, NIBR3049, JAK3 Inhibitor XII)

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