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6-[Difluoro[6-(1-Methyl-1H-Pyrazol-4-Yl)-1,2,4-Triazolo[4,3-B]Pyridazin-3-Yl]Methyl]Quinoline
CAS: 943540-75-8 | C19H13F2N7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
943540-75-8
Molecular Formula:
C19H13F2N7
Molecular Mass:
377.36 g/mol
Names and Synonyms:
6-[Difluoro[6-(1-Methyl-1H-Pyrazol-4-Yl)-1,2,4-Triazolo[4,3-B]Pyridazin-3-Yl]Methyl]Quinoline
Quinoline, 6-[difluoro[6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo[4,3-b]pyridazin-3-yl]methyl]-
6-[Difluoro[6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
JNJ 38877605
Identifiers:
SMILES:
Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1
InChI:
InChI=1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3
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 | 377.36 g/mol | CAS Common Chemistry |
| 377.358 g/mol | RDKit | |
| 377.1200498560001 g/mol | RDKit | |
| Canonical SMILES | FC(F)(C1=CC=C2N=CC=CC2=C1)C3=NN=C4C=CC(=NN43)C=5C=NN(C5)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JRWCBEOAFGHNNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-[Difluoro[6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 73.79 Ų | RDKit |
| LogP | 3.2131000000000016 | RDKit |
| Molar Refractivity | 97.72300000000001 | RDKit |
