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IDO/TDO-IN-1 25mg

CAT: 0628-A18566-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A18566-25Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2033173-01-0

Chemical Information

Ido/tdo-IN-1
CAS Number2033173-01-0
PubChem CID122650373
IUPAC Name(5S)-6-fluoro-5-[1-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
Molecular FormulaC25H24FN5
Molecular Weight413.5
XLogP4
Topological Polar Surface Area38.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity617
SMILES
CN1C=C(C=N1)C2=CC=C(C=C2)N3CCC(CC3)[C@H]4C5=C(C=CC=C5F)C6=CN=CN46
InChI
InChI=1S/C25H24FN5/c1-29-15-19(13-28-29)17-5-7-20(8-6-17)30-11-9-18(10-12-30)25-24-21(3-2-4-22(24)26)23-14-27-16-31(23)25/h2-8,13-16,18,25H,9-12H2,1H3/t25-/m0/s1
InChIKey
UJGQDAMZVUNFBQ-VWLOTQADSA-N
Chemical Structure
2D Structure
2D structure of Ido/tdo-IN-1
CAS: 2033173-01-0
CID: 122650373
Formula: C25H24FN5
MW: 413.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight413.5
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass413.20157395
Monoisotopic Mass413.20157395
Topological Polar Surface Area38.9 Ų
Heavy Atom Count31
Formal Charge0
Complexity617
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