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BMS-779333

CAT: 0013-GTR19195322-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195322-02Size:50 mg
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Description
BMS-779333 is a small molecule research compound with bio-active properties. It functions as a selective inhibitor and has been utilized in in vitro studies to investigate cellular signaling pathways relevant to oncology and immunology research.
CAS Number
1095181-60-4
Smiles
O[C@@H]1[C@@]23[C@]4 ([C@@] ([C@] (C) (O2) C1) (C (=O) N ([C@]4 (OCC3) [H]) C5=CC (C (F) (F) F) =C (C#N) C=C5) [H]) [H]
Molecular Formula
C19H17F3N2O4
Molecular Weight
394.34
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Benzonitrile, 4-((3aR,4S,6R,6aS,8aS,8bR)-octahydro-4-hydroxy-6-methyl-7-oxo-3a,6-epoxy-3ah-pyrano(2,3,4-cd)isoindol-8(4H)-yl)-2-(trifluoromethyl)-
CAS Number1095181-60-4
PubChem CID59635881
IUPAC Name4-[(1R,2S,4R,5S,8S,12R)-2-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]-2-(trifluoromethyl)benzonitrile
Molecular FormulaC19H17F3N2O4
Molecular Weight394.3
XLogP1.3
Topological Polar Surface Area82.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count1
Heavy Atom Count28
Formal Charge0
Complexity766
SMILES
C[C@]12C[C@@H]([C@@]3(O1)CCO[C@H]4[C@@H]3[C@@H]2C(=O)N4C5=CC(=C(C=C5)C#N)C(F)(F)F)O
InChI
InChI=1S/C19H17F3N2O4/c1-17-7-12(25)18(28-17)4-5-27-16-14(18)13(17)15(26)24(16)10-3-2-9(8-23)11(6-10)19(20,21)22/h2-3,6,12-14,16,25H,4-5,7H2,1H3/t12-,13+,14-,16-,17+,18-/m0/s1
InChIKey
GXMLOAUEVGYRGT-LAEBKXJHSA-N
Chemical Structure
2D Structure
2D structure of Benzonitrile, 4-((3aR,4S,6R,6aS,8aS,8bR)-octahydro-4-hydroxy-6-methyl-7-oxo-3a,6-epoxy-3ah-pyrano(2,3,4-cd)isoindol-8(4H)-yl)-2-(trifluoromethyl)-
CAS: 1095181-60-4
CID: 59635881
Formula: C19H17F3N2O4
MW: 394.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight394.3
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count1
Exact Mass394.11404151
Monoisotopic Mass394.11404151
Topological Polar Surface Area82.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity766
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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