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Name	Denagliptin	EINECS	N/A
CAS No.	483369-58-0	Density	1.33±0.1 g/cm3(Predicted)
PSA	70.12000	LogP	3.52478
Solubility	N/A	Melting Point	N/A
Formula	C₂₀H₁₈F₃N₃O	Boiling Point	569.7±50.0 °C(Predicted)
Molecular Weight	373.378	Flash Point	N/A
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Denagliptin;UNII-DOS9ZOT21L;

Denagliptin Synthetic route

: 483369-58-0
(2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile hydrochloride

: 1233321-82-8
C20H18F3N3O

Conditions

Conditions	Yield
With iron(III) chloride In chloroform at 80℃; for 2h;

: 483369-58-0
(2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile hydrochloride

A: 1233321-83-9
C20H18F3N3O

B: 1233321-82-8
C20H18F3N3O

Conditions

Conditions	Yield
With iron(III) chloride In ethanol at 20℃;

: 483369-58-0
(2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile hydrochloride

: 1233321-83-9
C20H18F3N3O

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: iron(III) chloride / chloroform / 2 h / 80 °C 2: toluene-4-sulfonic acid / acetonitrile / 1 h View Scheme

: 483369-58-0
(2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile hydrochloride

: 1233321-84-0
C20H17F3N2O2

Conditions

Conditions	Yield
With water at 80℃; for 336h;

Denagliptin Specification

The Denagliptin is an organic compound with the formula C₂₀H₁₈F₃N₃O. The IUPAC name of this chemical is (2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile. With the CAS registry number 483369-58-0, it is also named as 2-Pyrrolidinecarbonitrile, 1-((2S)-2-amino-3,3-bis(4-fluorophenyl)-1-oxopropyl)-4-fluoro-, (2S,4S)-.

Physical properties about Denagliptin are: (1)XLogP3-AA: 2.8; (2)H-Bond Donor: 1; (3)H-Bond Acceptor: 6; (4)Rotatable Bond Count: 4; (5)Exact Mass: 373.140197; (6)MonoIsotopic Mass: 373.140197; (7)Topological Polar Surface Area: 70.1; (8)Heavy Atom Count: 27; (9)Complexity: 542; (10)Defined Atom StereoCenter Count: 3; (11)Covalently-Bonded Unit Count: 1; (12)Feature 3D Acceptor Count: 2; (13)Feature 3D Donor Count: 1; (14)Feature 3D Cation Count: 1; (15)Feature 3D Ring Count :3; (16)Effective Rotor Count: 6; (17)Conformer Sampling RMSD: 0.8; (18)CID Conformer Count: 10.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1C(CN(C1C#N)C(=O)C(C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)N)F
(2)Isomeric SMILES: C1[C@@H](CN([C@@H]1C#N)C(=O)[C@H](C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)N)F
(3)InChI: InChI=1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2/t16-,17-,19-/m0/s1
(4)InChIKey: URRAHSMDPCMOTH-LNLFQRSKSA-N

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