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Molecule
Alpelisib
CAS: 1217486-61-7 · C19H22F3N5O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1217486-61-7
- Molecular Formula
- C19H22F3N5O2S
- Molecular Mass
- 441.48 g/mol
Identifiers
CAS Registry Number
1217486-61-7
SMILES
Cc1nc(N=C(O)N2CCC[C@H]2C(=N)O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChI Key
STUWGJZDJHPWGZ-LBPRGKRZSA-N
InChI
InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1
Names and Synonyms
- Alpelisib Common Name
- 1,2-Pyrrolidinedicarboxamide, N1-[4-methyl-5-[2-(2,2,2-trifluoro-1,1-dimethylethyl)-4-pyridinyl]-2-thiazolyl]-, (2S)- Synonym
- (2S)-N1-[4-Methyl-5-[2-(2,2,2-trifluoro-1,1-dimethylethyl)-4-pyridinyl]-2-thiazolyl]-1,2-pyrrolidinedicarboxamide Synonym
- (S)-Pyrrolidine-1,2-dicarboxylic acid 2-amide 1-[4-methyl-5-[2-(2,2,2-trifluoro-1,1-dimethylethyl)-pyridin-4-yl]thiazol-2-yl]amide Synonym
- BYL 719 Synonym
- (S)-Pyrrolidine-1,2- dicarboxylic acid 2-amide- 1-([4-methyl-5-[2-(2,2,2-trifluoro-l,l-dimethyl-ethyl)-pyridin-4- yl]-thiazol-2-yl]-amide) Synonym
- Alpelisib Synonym
- NVP-BYL 719 Synonym
- (2S)-1-N-[4-Methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide Synonym
- Piqray Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 441.48 g/mol | CAS Common Chemistry |
| 441.4790000000001 g/mol | RDKit | |
| 441.479 g/mol | RDKit | |
| 443.365 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C1N(C(=O)NC2=NC(=C(S2)C=3C=CN=C(C3)C(C)(C)C(F)(F)F)C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=STUWGJZDJHPWGZ-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | Alpelisib | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 105.69000000000001 Ų | RDKit |
| 105.69 Ų | RDKit | |
| LogP | 4.898590000000003 | RDKit |
| 4.8986 | RDKit | |
| Molar Refractivity | 108.97030000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| Exact Mass | 441.144630604 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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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 = 441.48 g/mol. Edit any field — others recompute live.
