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Molecule
Plx 3397
CAS: 1029044-16-3 · C20H15ClF3N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1029044-16-3
- Molecular Formula
- C20H15ClF3N5
- Molecular Mass
- 417.82 g/mol
Identifiers
CAS Registry Number
1029044-16-3
SMILES
FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChI Key
JGWRKYUXBBNENE-UHFFFAOYSA-N
InChI
InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)
Names and Synonyms
- Plx 3397 Common Name
- 3-Pyridinemethanamine, N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-6-(trifluoromethyl)- Synonym
- N-[5-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-6-(trifluoromethyl)-3-pyridinemethanamine Synonym
- Pexidartinib Synonym
- PLX 3397 Synonym
- Turalio Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 417.82 g/mol | CAS Common Chemistry |
| 417.82200000000006 g/mol | RDKit | |
| 417.822 g/mol | RDKit | |
| 418.827 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=NC=C(C=C1)CNC2=NC=C(C=C2)CC3=CNC=4N=CC(Cl)=CC43 | CAS Common Chemistry |
| InChI | InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29) | CAS Common Chemistry |
| InChI Key | InChIKey=JGWRKYUXBBNENE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | PLX 3397 | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 66.49000000000001 Ų | RDKit |
| 66.49 Ų | RDKit | |
| 61.11 Ų | chempirical lib | |
| LogP | 5.228000000000002 | RDKit |
| 5.228 | RDKit | |
| Molar Refractivity | 104.7124 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.15 | RDKit |
| Exact Mass | 417.0968078200001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 417.82 g/mol. Edit any field — others recompute live.
