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AFP 464

CAT: 0926-TTA71952-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-TTA71952-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
468719-52-0
MDL Number
MFCD22380603
Smiles
CC1=C (C (=C2C (=O) C=C (OC2=C1F) C3=CC (=C (C=C3) NC (=O) C (CCCCN) N) F) N) F
Molecular Formula
C22H23F3N4O3
Molecular Weight
448.4 g/mol
Controlled
No

Chemical Information

AFP-464 free base
CAS Number468719-52-0
PubChem CID396364
IUPAC Name(2S)-2,6-diamino-N-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluorophenyl]hexanamide
Molecular FormulaC22H23F3N4O3
Molecular Weight448.4
XLogP2.1
Topological Polar Surface Area133
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity725
SMILES
CC1=C(C(=C2C(=O)C=C(OC2=C1F)C3=CC(=C(C=C3)NC(=O)[C@H](CCCCN)N)F)N)F
InChI
InChI=1S/C22H23F3N4O3/c1-10-18(24)20(28)17-15(30)9-16(32-21(17)19(10)25)11-5-6-14(12(23)8-11)29-22(31)13(27)4-2-3-7-26/h5-6,8-9,13H,2-4,7,26-28H2,1H3,(H,29,31)/t13-/m0/s1
InChIKey
WHWJKUICJXPKFQ-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of AFP-464 free base
CAS: 468719-52-0
CID: 396364
Formula: C22H23F3N4O3
MW: 448.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.4
XLogP32.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass448.17222509
Monoisotopic Mass448.17222509
Topological Polar Surface Area133 Ų
Heavy Atom Count32
Formal Charge0
Complexity725
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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