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(3S,4R)-3-Ethyl-4-(3H-Imidazo[1,2-A]Pyrrolo[2,3-E]Pyrazin-8-Yl)-N-(2,2,2-Trifluoroethyl)-1-Pyrrolidinecarboxamide
CAS: 1310726-60-3 | C17H19F3N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1310726-60-3
Molecular Formula:
C17H19F3N6O
Molecular Mass:
380.37 g/mol
Names and Synonyms:
(3S,4R)-3-Ethyl-4-(3H-Imidazo[1,2-A]Pyrrolo[2,3-E]Pyrazin-8-Yl)-N-(2,2,2-Trifluoroethyl)-1-Pyrrolidinecarboxamide
1-Pyrrolidinecarboxamide, 3-ethyl-4-(3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)-, (3S,4R)-
(3S,4R)-3-Ethyl-4-(3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)-1-pyrrolidinecarboxamide
rel-(-)-(3S,4R)-3-Ethyl-4-(3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
Upadacitinib
ABT 494
Rinvoq
Identifiers:
SMILES:
CC[C@@H]1CN(C(O)=NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChI:
InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.37 g/mol | CAS Common Chemistry |
| 380.374 g/mol | RDKit | |
| 380.1572438880001 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC(F)(F)F)N1CC(C2=CN=C3C=NC=4NC=CC4N32)C(C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)/t10-,11+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WYQFJHHDOKWSHR-MNOVXSKESA-N | CAS Common Chemistry |
| Name | (3S,4R)-3-Ethyl-4-(3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)-1-pyrrolidinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 81.81 Ų | RDKit |
| LogP | 3.112300000000001 | RDKit |
| Molar Refractivity | 93.92450000000004 | RDKit |
