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Molecule
(3S)-N-[5-[(2R)-2-(2,5-Difluorophenyl)-1-Pyrrolidinyl]Pyrazolo[1,5-A]Pyrimidin-3-Yl]-3-Hydroxy-1-Pyrrolidinecarboxamide
CAS: 1223403-58-4 · C21H22F2N6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1223403-58-4
- Molecular Formula
- C21H22F2N6O2
- Molecular Mass
- 428.44 g/mol
Identifiers
CAS Registry Number
1223403-58-4
SMILES
OC(=Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
InChI Key
NYNZQNWKBKUAII-KBXCAEBGSA-N
InChI
InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1
Names and Synonyms
- (3S)-N-[5-[(2R)-2-(2,5-Difluorophenyl)-1-Pyrrolidinyl]Pyrazolo[1,5-A]Pyrimidin-3-Yl]-3-Hydroxy-1-Pyrrolidinecarboxamide Synonym
- 1-Pyrrolidinecarboxamide, N-[5-[(2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-, (3S)- Synonym
- (3S)-N-[5-[(2R)-2-(2,5-Difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-1-pyrrolidinecarboxamide Synonym
- ARRY 470 Synonym
- LOXO 101 Synonym
- Larotrectinib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 428.44 g/mol | CAS Common Chemistry |
| 428.44300000000015 g/mol | RDKit | |
| 428.443 g/mol | RDKit | |
| 429.451 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C=NN2C=CC(=NC12)N3CCCC3C4=CC(F)=CC=C4F)N5CCC(O)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NYNZQNWKBKUAII-KBXCAEBGSA-N | CAS Common Chemistry |
| Name | (3S)-N-[5-[(2R)-2-(2,5-Difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-1-pyrrolidinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 89.49000000000001 Ų | RDKit |
| 89.49 Ų | RDKit | |
| 95.56 Ų | chempirical lib | |
| LogP | 2.961100000000002 | RDKit |
| 2.9611 | RDKit | |
| Molar Refractivity | 110.58660000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| Exact Mass | 428.17723038400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 428.44 g/mol. Edit any field — others recompute live.
