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IDO1-IN-19

CAT: 0607-BA6611-5.1Size: 1 mL (10 mM in DMSO)Dry Ice: NoHazardous: No
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CAT#:0607-BA6611-5.1Size:1 mL (10 mM in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2328099-11-0
Form
A solid
Molecular Formula
C25H22F4N2O3
Molecular Weight
474.45
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Ido1-IN-19
CAS Number2328099-11-0
PubChem CID138609155
IUPAC NameN-(4-fluorophenyl)-3-[4-[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]oxetane-3-carboxamide
Molecular FormulaC25H22F4N2O3
Molecular Weight474.4
XLogP3.5
Topological Polar Surface Area71.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity711
SMILES
CC(C)(C1=CC(=NC=C1C2=CC=C(C=C2)C3(COC3)C(=O)NC4=CC=C(C=C4)F)C(F)(F)F)O
InChI
InChI=1S/C25H22F4N2O3/c1-23(2,33)20-11-21(25(27,28)29)30-12-19(20)15-3-5-16(6-4-15)24(13-34-14-24)22(32)31-18-9-7-17(26)8-10-18/h3-12,33H,13-14H2,1-2H3,(H,31,32)
InChIKey
ICJRFPZBMMQAPU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ido1-IN-19
CAS: 2328099-11-0
CID: 138609155
Formula: C25H22F4N2O3
MW: 474.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.4
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass474.15665522
Monoisotopic Mass474.15665522
Topological Polar Surface Area71.5 Ų
Heavy Atom Count34
Formal Charge0
Complexity711
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

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