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AB- FUBINACA

CAT: 0926-FA102074Size: 150 mgDry Ice: NoHazardous: No
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CAT#:0926-FA102074Size:150 mg
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CAS Number
1185282-01-2
Synonyms
N-[ (1S) -1- (Aminocarbonyl) -2-methylpropyl]-1-[ (4-fluorophenyl) methyl]-1H-indazole-3-carboxamide
Smiles
CC (C) [C@@H] (C (=O) N) NC (=O) C1=NN (C2=CC=CC=C21) CC3=CC=C (C=C3) F
Molecular Formula
C20H21FN4O2
Molecular Weight
368.4 g/mol
Controlled
Yes

Chemical Information

N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide

AB-Fubinaca is a member of indazoles and an aromatic amide.

CAS Number1185282-01-2
PubChem CID58124325
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
Molecular FormulaC20H21FN4O2
Molecular Weight368.4
XLogP3.2
Topological Polar Surface Area90
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity536
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F
InChI
InChI=1S/C20H21FN4O2/c1-12(2)17(19(22)26)23-20(27)18-15-5-3-4-6-16(15)25(24-18)11-13-7-9-14(21)10-8-13/h3-10,12,17H,11H2,1-2H3,(H2,22,26)(H,23,27)/t17-/m0/s1
InChIKey
AKOOIMKXADOPDA-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CAS: 1185282-01-2
CID: 58124325
Formula: C20H21FN4O2
MW: 368.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight368.4
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass368.16485409
Monoisotopic Mass368.16485409
Topological Polar Surface Area90 Ų
Heavy Atom Count27
Formal Charge0
Complexity536
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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440970-01ADB-FUBINACA-D4
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