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Glycinamide, 1-(4-Cyano-2-Pyridinyl)-5-Oxo-L-Prolyl-2-(2-Chlorophenyl)-N-(3,3-Difluorocyclobutyl)-N2-(5-Fluoro-3-Pyridinyl)-, (2S)-
CAS: 1448347-49-6 | C28H22ClF3N6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1448347-49-6
Molecular Formula:
C28H22ClF3N6O3
Molecular Mass:
582.97 g/mol
Names and Synonyms:
Glycinamide, 1-(4-Cyano-2-Pyridinyl)-5-Oxo-L-Prolyl-2-(2-Chlorophenyl)-N-(3,3-Difluorocyclobutyl)-N2-(5-Fluoro-3-Pyridinyl)-, (2S)-
Glycinamide, 1-(4-cyano-2-pyridinyl)-5-oxo-L-prolyl-2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-N2-(5-fluoro-3-pyridinyl)-, (2S)-
Ivosidenib
Glycinamide, N2-[1-(4-cyano-2-pyridinyl)-5-oxo-L-prolyl]-2-(2-chlorophenyl)-N1-(3,3-difluorocyclobutyl)-N2-(5-fluoro-3-pyridinyl)-, (2S)-
(2S)-N-{(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl}-1(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide
AG 120
TIBSOVO
Identifiers:
SMILES:
N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(O)=NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChI:
InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 582.97 g/mol | CAS Common Chemistry |
| 582.9700000000001 g/mol | RDKit | |
| 582.1394009040001 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CN=C(C1)N2C(=O)CCC2C(=O)N(C=3C=NC=C(F)C3)C(C(=O)NC4CC(F)(F)C4)C=5C=CC=CC5Cl | CAS Common Chemistry |
| InChI | InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WIJZXSAJMHAVGX-DHLKQENFSA-N | CAS Common Chemistry |
| Name | Glycinamide, 1-(4-cyano-2-pyridinyl)-5-oxo-L-prolyl-2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-N2-(5-fluoro-3-pyridinyl)-, (2S)- | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 122.78 Ų | RDKit |
| LogP | 5.164880000000005 | RDKit |
| Molar Refractivity | 143.36679999999984 | RDKit |
