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4-Fluoro adb

CAT: 0926-QUD47111-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-QUD47111-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2365471-11-8
Smiles
CC (CCCN1C2=CC=CC=C2C (=N1) C (=O) NC (C (=O) OC) C (C) (C) C) F
Molecular Formula
C20H28FN3O3
Molecular Weight
377.5 g/mol
Controlled
Yes

Chemical Information

methyl(2S)-2-(1-(4-fluoropentyl)-1H-indazole-3-carboxamido)-3,3-dimethylbutanoate
CAS Number2365471-11-8
PubChem CID132988807
IUPAC Namemethyl (2S)-2-[[1-(4-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate
Molecular FormulaC20H28FN3O3
Molecular Weight377.5
XLogP4.3
Topological Polar Surface Area73.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count27
Formal Charge0
Complexity523
SMILES
CC(CCCN1C2=CC=CC=C2C(=N1)C(=O)N[C@H](C(=O)OC)C(C)(C)C)F
InChI
InChI=1S/C20H28FN3O3/c1-13(21)9-8-12-24-15-11-7-6-10-14(15)16(23-24)18(25)22-17(19(26)27-5)20(2,3)4/h6-7,10-11,13,17H,8-9,12H2,1-5H3,(H,22,25)/t13?,17-/m1/s1
InChIKey
UVZIIUNEZHXUMY-LRHAYUFXSA-N
Chemical Structure
2D Structure
2D structure of methyl(2S)-2-(1-(4-fluoropentyl)-1H-indazole-3-carboxamido)-3,3-dimethylbutanoate
CAS: 2365471-11-8
CID: 132988807
Formula: C20H28FN3O3
MW: 377.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight377.5
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass377.21146993
Monoisotopic Mass377.21146993
Topological Polar Surface Area73.2 Ų
Heavy Atom Count27
Formal Charge0
Complexity523
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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