Sitagliptin phosphate

C₁₆H₁₈F₆N₅O₅PCAS 654671-78-0505.31 g/mol

Open in Covalent MOL file

Alkyl halide Amide Aryl halide Phosphate Primary amine

Properties

Molecular formula: C₁₆H₁₈F₆N₅O₅P
Molar mass: 505.31 g/mol
Exact mass: 505.0950 Da
Melting point: 215–217 °C
logP: 1.09Crippen estimate
Polar surface area: 154.8 Å²
H-bond donors / acceptors: 4 / 5
Rotatable bonds: 4
Stereocentres: Rin SMILES atom order

Identifiers

CAS number

654671-78-0

SMILES

N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O=P(O)(O)O

InChIKey

IQFYVLUXQXSJJN-SBSPUUFOSA-N

InChI

InChI=1S/C16H15F6N5O.H3O4P/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;1-5(2,3)4/h4,6,9H,1-3,5,7,23H2;(H3,1,2,3,4)/t9-;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

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)-, (3R)-, phosphate (1:1)
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)-, phosphate (1:1)
MK 0431
MK 431
Januvia
Glactiv

Work with Sitagliptin phosphate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sitagliptin phosphate monohydrate654671-77-995 % similar Sitagliptin486460-32-687 % similar 1-[5,6-Dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-A]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1,3-butanedione764667-65-461 % similar (2Z)-3-Amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-A]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-2-buten-1-one767340-03-456 % similar Sitagliptin deamino impurity 11253056-18-654 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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