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Molecule
Doravirine
CAS: 1338225-97-0 · C17H11ClF3N5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1338225-97-0
- Molecular Formula
- C17H11ClF3N5O3
- Molecular Mass
- 425.75 g/mol
Identifiers
CAS Registry Number
1338225-97-0
SMILES
Cn1c(O)nnc1Cn1ccc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O
InChI Key
ZIAOVIPSKUPPQW-UHFFFAOYSA-N
InChI
InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)
Names and Synonyms
- Doravirine Synonym
- Benzonitrile, 3-chloro-5-[[1-[(4,5-dihydro-4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]- Synonym
- 3-Chloro-5-[[1-[(4,5-dihydro-4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile Synonym
- MK 1439 Synonym
- Doravirine Synonym
- 3-Chloro-5-[1-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)pyridin-3-yl]oxybenzonitrile Synonym
- Pifeltro Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 425.75 g/mol | CAS Common Chemistry |
| 425.75400000000013 g/mol | RDKit | |
| 425.754 g/mol | RDKit | |
| 426.759 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC(Cl)=CC(OC=2C(=O)N(C=CC2C(F)(F)F)CC3=NNC(=O)N3C)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28) | CAS Common Chemistry |
| InChI Key | InChIKey=ZIAOVIPSKUPPQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Doravirine | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 105.95999999999998 Ų | RDKit |
| 105.96 Ų | RDKit | |
| 107.25 Ų | chempirical lib | |
| LogP | 3.066880000000001 | RDKit |
| 3.0669 | RDKit | |
| Molar Refractivity | 93.71480000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| Exact Mass | 425.050251552 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 425.75 g/mol. Edit any field — others recompute live.
