Sitagliptin Malate

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₂₀H₁₉F₆N₅O₆-₂

Molecular Weight

539.4 g/mol

InChI Key

ASAFEPPKGUGNEZ-AMMWVCRBSA-L

1 2D Structure

Sitagliptin Malate

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;(2S)-2-hydroxybutanedioate

2.1.2 InChI

InChI=1S/C16H15F6N5O.C4H6O5/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;5-2(4(8)9)1-3(6)7/h4,6,9H,1-3,5,7,23H2;2,5H,1H2,(H,6,7)(H,8,9)/p-2/t9-;2-/m10/s1

2.1.3 InChI Key

ASAFEPPKGUGNEZ-AMMWVCRBSA-L

2.1.4 Canonical SMILES

C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N.C(C(C(=O)[O-])O)C(=O)[O-]

2.1.5 Isomeric SMILES

C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N.C([C@@H](C(=O)[O-])O)C(=O)[O-]

2.2 Create Date

2017-11-15

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₉F₆N₅O₆-₂
Molecular Weight	539.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	5
Exact Mass	539.12395232 g/mol
Monoisotopic Mass	539.12395232 g/mol
Topological Polar Surface Area	178 Å²
Heavy Atom Count	37
Formal Charge	-2
Complexity	684
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2