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Vimirogant

CAT: 0931-T16787-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T16787-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1802706-04-2
Target
ROR
Related Pathways
Metabolism
Bioactivity
Vimirogant is a RORγ inhibitor (Ki: <100 nM) .
Smiles
[C@H](C)(C)[C@H]1C=2C(CN1C[C@@H]3CC[C@@H](C(F)(F)F)CC3)=CC(C(NCC4=CC=C(S(CC)(=O)=O)C=N4)=O)=CN2
Molecular Formula
C27H35F3N4O3S
Molecular Weight
552.65
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Vimirogant
CAS Number1802706-04-2
PubChem CID91826726
IUPAC Name(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
Molecular FormulaC27H35F3N4O3S
Molecular Weight552.7
XLogP3.8
Topological Polar Surface Area101
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity902
SMILES
CCS(=O)(=O)C1=CN=C(C=C1)CNC(=O)C2=CC3=C([C@@H](N(C3)CC4CCC(CC4)C(F)(F)F)C(C)C)N=C2
InChI
InChI=1S/C27H35F3N4O3S/c1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30/h9-12,14,17-18,21,25H,4-8,13,15-16H2,1-3H3,(H,33,35)/t18?,21?,25-/m0/s1
InChIKey
XUYMIRYNRKXKOR-JUWHTYBZSA-N
Chemical Structure
2D Structure
2D structure of Vimirogant
CAS: 1802706-04-2
CID: 91826726
Formula: C27H35F3N4O3S
MW: 552.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.7
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass552.23819665
Monoisotopic Mass552.23819665
Topological Polar Surface Area101 Ų
Heavy Atom Count38
Formal Charge0
Complexity902
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5755479Vimirogant
FV183601-01Vimirogant hydrochloride
HY-103637A-01Vimirogant (hydrochloride)

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