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Molecule
Letermovir
CAS: 917389-32-3 · C29H28F4N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 917389-32-3
- Molecular Formula
- C29H28F4N4O4
- Molecular Mass
- 572.56 g/mol
Identifiers
CAS Registry Number
917389-32-3
SMILES
COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1
InChI Key
FWYSMLBETOMXAG-QHCPKHFHSA-N
InChI
InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1
Names and Synonyms
- Letermovir Synonym
- 4-Quinazolineacetic acid, 8-fluoro-3,4-dihydro-2-[4-(3-methoxyphenyl)-1-piperazinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-, (4S)- Synonym
- (4S)-8-Fluoro-3,4-dihydro-2-[4-(3-methoxyphenyl)-1-piperazinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4-quinazolineacetic acid Synonym
- AIC 246 Synonym
- Letermovir Synonym
- Prevymis Synonym
- (S)-2-(8-Fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-(4-(3-methoxyphenyl)piperazin-1-yl)-3,4-dihydroquinazolin-4-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 572.56 g/mol | CAS Common Chemistry |
| 572.559 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1C=2C=CC=C(F)C2N=C(N1C3=CC(=CC=C3OC)C(F)(F)F)N4CCN(C=5C=CC=C(OC)C5)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FWYSMLBETOMXAG-QHCPKHFHSA-N | CAS Common Chemistry |
| Name | Letermovir | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 77.84 Ų | RDKit |
| 77.15 Ų | chempirical lib | |
| LogP | 5.707400000000006 | RDKit |
| 5.7074 | RDKit | |
| Molar Refractivity | 145.74379999999985 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3103 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 572.204668256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 572.56 g/mol. Edit any field — others recompute live.
