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Trelagliptin
CAS: 865759-25-7 | C18H20FN5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
865759-25-7
Molecular Formula:
C18H20FN5O2
Molecular Mass:
357.39 g/mol
Names and Synonyms:
Trelagliptin
Benzonitrile, 2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-4-fluoro-
2-[[6-[(3R)-3-Amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-4-fluorobenzonitrile
Trelagliptin
(R)-2-[[6-(3-Aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]methyl]-4-fluorobenzonitrile
(R)-2-[[6-(3-AMinopiperidin-1-yl)-3-Methyl-2,4-dioxo-3,4-dihydropyriMidin-1(2H)-yl]Methyl]-4-fluorobenzonitrile
2-[[6-[(3R)-3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
Identifiers:
SMILES:
Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChI:
InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.39 g/mol | CAS Common Chemistry |
| 357.38900000000007 g/mol | RDKit | |
| 357.1601031 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(F)C=C1CN2C(=O)N(C(=O)C=C2N3CCCC(N)C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IWYJYHUNXVAVAA-OAHLLOKOSA-N | CAS Common Chemistry |
| Name | Trelagliptin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.05000000000001 Ų | RDKit |
| LogP | 0.5335800000000002 | RDKit |
| Molar Refractivity | 95.58240000000004 | RDKit |
