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FXIa-IN-1 5mg

CAT: 0628-A18529-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A18529-5Size:5 mg
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CAS Number
1803271-50-2

Chemical Information

FXIa-IN-1
CAS Number1803271-50-2
PubChem CID118299695
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]azetidine-2-carboxylic acid
Molecular FormulaC20H19F3N4O5
Molecular Weight452.4
XLogP2.9
Topological Polar Surface Area135
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity714
SMILES
C[C@H](C1=CC=C(C=C1)OC(F)(F)F)NC(=O)N2[C@@H]([C@H](C2=O)CC3=CC(=NC=C3)N)C(=O)O
InChI
InChI=1S/C20H19F3N4O5/c1-10(12-2-4-13(5-3-12)32-20(21,22)23)26-19(31)27-16(18(29)30)14(17(27)28)8-11-6-7-25-15(24)9-11/h2-7,9-10,14,16H,8H2,1H3,(H2,24,25)(H,26,31)(H,29,30)/t10-,14-,16+/m1/s1
InChIKey
XIMAOIZVSDZWGY-HQQWDMGQSA-N
Chemical Structure
2D Structure
2D structure of FXIa-IN-1
CAS: 1803271-50-2
CID: 118299695
Formula: C20H19F3N4O5
MW: 452.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.4
XLogP32.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass452.13075421
Monoisotopic Mass452.13075421
Topological Polar Surface Area135 Ų
Heavy Atom Count32
Formal Charge0
Complexity714
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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