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Also known as: 486459-71-6, Sitagliptin monohydrochloride, Iel0a0os7e, (3r)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5h-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride, (r)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one hydrochloride, 1,2,4-triazolo(4,3-a)pyrazine, 7-((3r)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-5,6,7,8-tetrahydro-3-(trifluoromethyl)-, monohydrochloride
Molecular Formula
C16H16ClF6N5O
Molecular Weight
443.77  g/mol
InChI Key
PNXSHNOORJKXDW-SBSPUUFOSA-N
FDA UNII
IEL0A0OS7E

Sitagliptin Hydrochloride
1 2D Structure

Sitagliptin Hydrochloride

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
2.1.2 InChI
InChI=1S/C16H15F6N5O.ClH/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;/h4,6,9H,1-3,5,7,23H2;1H/t9-;/m1./s1
2.1.3 InChI Key
PNXSHNOORJKXDW-SBSPUUFOSA-N
2.1.4 Canonical SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N.Cl
2.1.5 Isomeric SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N.Cl
2.2 Other Identifiers
2.2.1 UNII
IEL0A0OS7E
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 486459-71-6

2. Sitagliptin Monohydrochloride

3. Iel0a0os7e

4. (3r)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5h-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

5. (r)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one Hydrochloride

6. 1,2,4-triazolo(4,3-a)pyrazine, 7-((3r)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-5,6,7,8-tetrahydro-3-(trifluoromethyl)-, Monohydrochloride

7. 1-butanone, 3-amino-1-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8h)-yl)-4-(2,4,5-trifluorophenyl)-, Hydrochloride (1:1), (3r)-

8. Sitagliptin Hcl

9. Unii-iel0a0os7e

10. Chembl539077

11. Schembl1533793

12. Q27280690

13. 1000153-09-2

2.4 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 443.77 g/mol
Molecular Formula C16H16ClF6N5O
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass443.0947568 g/mol
Monoisotopic Mass443.0947568 g/mol
Topological Polar Surface Area77 Ų
Heavy Atom Count29
Formal Charge0
Complexity566
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
4 Drug and Medication Information
4.1 Drug Indication

For adult patients with type 2 diabetes mellitus, Sitagliptin Accord is indicated to improve glycaemic control:

as monotherapy:

- in patients inadequately controlled by diet and exercise alone and for whom metformin is inappropriate due to contraindications or intolerance.

as dual oral therapy in combination with:

- metformin when diet and exercise plus metformin alone do not provide adequate glycaemic control.

- a sulphonylurea when diet and exercise plus maximal tolerated dose of a sulphonylurea alone do not provide adequate glycaemic control and when metformin is inappropriate due to contraindications or intolerance.

- a peroxisome proliferator-activated receptor gamma (PPARy) agonist (i. e. a thiazolidinedione) when use of a PPARy agonist is appropriate and when diet and exercise plus the PPARy agonist alone do not provide adequate glycaemic control.

as triple oral therapy in combination with:

- a sulphonylurea and metformin when diet and exercise plus dual therapy with these medicinal products do not provide adequate glycaemic control.

- a PPARy agonist and metformin when use of a PPARy agonist is appropriate and when diet and exercise plus dual therapy with these medicinal products do not provide adequate glycaemic control.

Sitagliptin Accord is also indicated as add-on to insulin (with or without metformin) when diet and exercise plus stable dose of insulin do not provide adequate glycaemic control.


5 Pharmacology and Biochemistry
5.1 ATC Code

A10BH01


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