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Linifanib
CAS: 796967-16-3 | C21H18FN5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
796967-16-3
Molecular Formula:
C21H18FN5O
Molecular Mass:
375.41 g/mol
Names and Synonyms:
Linifanib
Linifanib
Linigfanib
RG 3635
AL 39324
1-[4-(3-Amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
Urea, N-[4-(3-amino-1H-indazol-4-yl)phenyl]-N′-(2-fluoro-5-methylphenyl)-
N-[4-(3-Amino-1H-indazol-4-yl)phenyl]-N′-(2-fluoro-5-methylphenyl)urea
ABT 869
Identifiers:
SMILES:
Cc1ccc(F)c(N=C(O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChI:
InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
Key Properties
Melting Point
209-211 °C
CAS Common Chemistry
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 | 375.41 g/mol | CAS Common Chemistry |
| 375.40700000000015 g/mol | RDKit | |
| 375.14953841600004 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC(=CC1)C=2C=CC=C3NN=C(N)C32)NC4=CC(=CC=C4F)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28) | CAS Common Chemistry |
| InChI Key | InChIKey=MPVGZUGXCQEXTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209-211 °C | CAS Common Chemistry |
| Name | Linifanib | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 99.32000000000001 Ų | RDKit |
| LogP | 4.917220000000002 | RDKit |
| Molar Refractivity | 110.42560000000002 | RDKit |
