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Molecule
7-Methyl-5-[1-[[3-(Trifluoromethyl)Phenyl]Acetyl]-2,3-Dihydro-1H-Indol-5-Yl]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Amine
CAS: 1337531-36-8 · C24H20F3N5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1337531-36-8
- Molecular Formula
- C24H20F3N5O
- Molecular Mass
- 451.45 g/mol
Identifiers
CAS Registry Number
1337531-36-8
SMILES
Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChI Key
SIXVRXARNAVBTC-UHFFFAOYSA-N
InChI
InChI=1S/C24H20F3N5O/c1-31-12-18(21-22(28)29-13-30-23(21)31)15-5-6-19-16(11-15)7-8-32(19)20(33)10-14-3-2-4-17(9-14)24(25,26)27/h2-6,9,11-13H,7-8,10H2,1H3,(H2,28,29,30)
Names and Synonyms
- 7-Methyl-5-[1-[[3-(Trifluoromethyl)Phenyl]Acetyl]-2,3-Dihydro-1H-Indol-5-Yl]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Amine Synonym
- 1-[5-(4-Amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone Synonym
- 7-Methyl-5-[1-[[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-indol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine Synonym
- GSK 2606414 Synonym
- 1-[5-(4-Amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone Synonym
- Ethanone, 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)phenyl]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 451.45 g/mol | CAS Common Chemistry |
| 451.45200000000006 g/mol | RDKit | |
| 451.452 g/mol | RDKit | |
| 452.46 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N1C=2C=CC(=CC2CC1)C3=CN(C=4N=CN=C(N)C43)C)CC5=CC=CC(=C5)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C24H20F3N5O/c1-31-12-18(21-22(28)29-13-30-23(21)31)15-5-6-19-16(11-15)7-8-32(19)20(33)10-14-3-2-4-17(9-14)24(25,26)27/h2-6,9,11-13H,7-8,10H2,1H3,(H2,28,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=SIXVRXARNAVBTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Methyl-5-[1-[[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydro-1H-indol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 77.04 Ų | RDKit |
| 82.82 Ų | chempirical lib | |
| LogP | 4.368100000000003 | RDKit |
| 4.3681 | RDKit | |
| Molar Refractivity | 119.56240000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2083 | RDKit |
| Exact Mass | 451.16199492000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 451.45 g/mol. Edit any field — others recompute live.
