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JNT-517

CAT: 0931-T82004-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T82004-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2837993-05-0
Target
Others
Related Pathways
Others
Purity
0.9982
Bioactivity
JNT-517 (Example 352) is an orally active and selective allosteric inhibitor of SLC6A19 (IC50 = 47 nM) for studying phenylketonuria (PKU) .
Smiles
N(C(NCC1=C(F)C=C(OC(F)(F)F)C=C1)=O)([C@H]2CN(C(N)=O)CCC2)C3CC3
Molecular Formula
C18H22F4N4O3
Molecular Weight
418.39
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Repinatrabit
CAS Number2837993-05-0
PubChem CID168510630
IUPAC Name(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]piperidine-1-carboxamide
Molecular FormulaC18H22F4N4O3
Molecular Weight418.4
XLogP2.4
Topological Polar Surface Area87.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity602
SMILES
C1C[C@H](CN(C1)C(=O)N)N(C2CC2)C(=O)NCC3=C(C=C(C=C3)OC(F)(F)F)F
InChI
InChI=1S/C18H22F4N4O3/c19-15-8-14(29-18(20,21)22)6-3-11(15)9-24-17(28)26(12-4-5-12)13-2-1-7-25(10-13)16(23)27/h3,6,8,12-13H,1-2,4-5,7,9-10H2,(H2,23,27)(H,24,28)/t13-/m1/s1
InChIKey
FNRHWODWSBDOOY-CYBMUJFWSA-N
Chemical Structure
2D Structure
2D structure of Repinatrabit
CAS: 2837993-05-0
CID: 168510630
Formula: C18H22F4N4O3
MW: 418.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.4
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass418.16280322
Monoisotopic Mass418.16280322
Topological Polar Surface Area87.9 Ų
Heavy Atom Count29
Formal Charge0
Complexity602
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

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