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Molecule
2-Pyridinecarboxamide, 4-[4-[[[[4-Chloro-3-(Trifluoromethyl)Phenyl]Amino]Carbonyl]Amino]-3-Fluorophenoxy]-N-Methyl-, Hydrochloride (1:1)
CAS: 835621-07-3 · C21H16Cl2F4N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 835621-07-3
- Molecular Formula
- C21H16Cl2F4N4O3
- Molecular Mass
- 519.28 g/mol
Identifiers
CAS Registry Number
835621-07-3
SMILES
CNC(=O)c1cc(Oc2ccc(NC(O)=Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1.Cl
InChI Key
ACSWJKPZXNIVMY-UHFFFAOYSA-N
InChI
InChI=1S/C21H15ClF4N4O3.ClH/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26;/h2-10H,1H3,(H,27,31)(H2,29,30,32);1H
Names and Synonyms
- 2-Pyridinecarboxamide, 4-[4-[[[[4-Chloro-3-(Trifluoromethyl)Phenyl]Amino]Carbonyl]Amino]-3-Fluorophenoxy]-N-Methyl-, Hydrochloride (1:1) Synonym
- 2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-, hydrochloride (1:1) Synonym
- 2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-, monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 519.28 g/mol | CAS Common Chemistry |
| 519.2820000000002 g/mol | RDKit | |
| 519.282 g/mol | RDKit | |
| 519.276 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(NC1=CC=C(Cl)C(=C1)C(F)(F)F)NC2=CC=C(OC=3C=CN=C(C3)C(=O)NC)C=C2F | CAS Common Chemistry |
| InChI | InChI=1S/C21H15ClF4N4O3.ClH/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26;/h2-10H,1H3,(H,27,31)(H2,29,30,32);1H | CAS Common Chemistry |
| InChI Key | InChIKey=ACSWJKPZXNIVMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 95.84 Ų | RDKit |
| 95.31 Ų | chempirical lib | |
| LogP | 6.124200000000004 | RDKit |
| 6.1242 | RDKit | |
| Molar Refractivity | 121.14970000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0952 | RDKit |
| 0.1 | chempirical lib | |
| Exact Mass | 518.0535586120001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 519.28 g/mol. Edit any field — others recompute live.
