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Molecule
Omarigliptin
CAS: 1226781-44-7 · C17H20F2N4O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1226781-44-7
- Molecular Formula
- C17H20F2N4O3S
- Molecular Mass
- 398.44 g/mol
Identifiers
CAS Registry Number
1226781-44-7
SMILES
CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChI Key
MKMPWKUAHLTIBJ-ISTRZQFTSA-N
InChI
InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1
Names and Synonyms
- Omarigliptin Synonym
- 2H-Pyran-3-amine, 2-(2,5-difluorophenyl)-5-[2,6-dihydro-2-(methylsulfonyl)pyrrolo[3,4-c]pyrazol-5(4H)-yl]tetrahydro-, (2R,3S,5R)- Synonym
- (2R,3S,5R)-2-(2,5-Difluorophenyl)-5-[2,6-dihydro-2-(methylsulfonyl)pyrrolo[3,4-c]pyrazol-5(4H)-yl]tetrahydro-2H-pyran-3-amine Synonym
- (2R,3S,5R)-2-(2,5-Difluorophenyl)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]tetrahydro-2H-pyran-3-amine Synonym
- Omarigliptin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.44 g/mol | CAS Common Chemistry |
| 398.4350000000001 g/mol | RDKit | |
| 398.435 g/mol | RDKit | |
| 399.436 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N1N=C2C(=C1)CN(C2)C3COC(C4=CC(F)=CC=C4F)C(N)C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MKMPWKUAHLTIBJ-ISTRZQFTSA-N | CAS Common Chemistry |
| Name | Omarigliptin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.45 Ų | RDKit |
| LogP | 1.1421 | RDKit |
| Molar Refractivity | 93.14720000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 398.12241794000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 398.44 g/mol. Edit any field — others recompute live.
