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Molecule
Trelagliptin
CAS: 865759-25-7 · C18H20FN5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 865759-25-7
- Molecular Formula
- C18H20FN5O2
- Molecular Mass
- 357.39 g/mol
Identifiers
CAS Registry Number
865759-25-7
SMILES
Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChI Key
IWYJYHUNXVAVAA-OAHLLOKOSA-N
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
Names and Synonyms
- Trelagliptin Common Name
- Benzonitrile, 2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-4-fluoro- Synonym
- 2-[[6-[(3R)-3-Amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-4-fluorobenzonitrile Synonym
- Trelagliptin Synonym
- (R)-2-[[6-(3-Aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]methyl]-4-fluorobenzonitrile Synonym
- (R)-2-[[6-(3-AMinopiperidin-1-yl)-3-Methyl-2,4-dioxo-3,4-dihydropyriMidin-1(2H)-yl]Methyl]-4-fluorobenzonitrile Synonym
- 2-[[6-[(3R)-3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.39 g/mol | CAS Common Chemistry |
| 357.38900000000007 g/mol | RDKit | |
| 357.389 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 |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.05000000000001 Ų | RDKit |
| 97.05 Ų | RDKit | |
| 99.17 Ų | chempirical lib | |
| LogP | 0.5335800000000002 | RDKit |
| 0.5336 | RDKit | |
| Molar Refractivity | 95.58240000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3889 | RDKit |
| 0.39 | chempirical lib | |
| Exact Mass | 357.1601031 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 357.39 g/mol. Edit any field — others recompute live.
