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CAS No. : | 1151802-02-6 | MDL No. : | MFCD28098174 |
Formula : | C8H4ClFN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 182.58 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 44.51 |
TPSA : | 25.78 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.04 cm/s |
Log Po/w (iLOGP) : | 1.81 |
Log Po/w (XLOGP3) : | 1.94 |
Log Po/w (WLOGP) : | 2.84 |
Log Po/w (MLOGP) : | 1.88 |
Log Po/w (SILICOS-IT) : | 2.99 |
Consensus Log Po/w : | 2.29 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.81 |
Solubility : | 0.282 mg/ml ; 0.00155 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.11 |
Solubility : | 1.43 mg/ml ; 0.00784 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.22 |
Solubility : | 0.0109 mg/ml ; 0.0000598 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.98 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With Pd[t-Bu2P(4-NMe2C6H4)]2Cl2; potassium carbonate In N,N-dimethyl-formamide at 110℃; for 2h; Inert atmosphere; | 152 Example 144: 4-[3-(5-Fluoro-2-pyridyl)-1-methyl-pyrazol-4-yl]-1-methyl-pyrrolo[2,3- b]pyridine. General procedure: A mixture of 2-(3-(5-fluoropyridin-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-hydroxy-4,4,5,5- tetramethyl-1,3,2-dioxaborolan-2-uide lithium salt (Intermediate 5, 50 mg, 0.157 mmol), 4- bromo-1-methyl-1H-pyrrolo[2,3-b]pyridine (38.3 mg, 0.181 mmol), Pd(amphos)Cl2 (5.8 mg, 0.008 mmol), and K2CO3 (45.6 mg, 0.33 mol) in DMF (1.5 mL) and water (0.25 mL), was heated under N2, at 110°C for 2 h. The reaction mixture was cooled to room temperature and filtered. The resulting filtrate was concentrated under reduced pressure and purified (HPLC: Column: Boston Prime C18150*30mm*5µm; Condition: A: water(0.05%NH3H2O)/ B: CH3C; at the beginning: A (74%) and B (26%) gradient to at the end: A: (44%) and B (56%); Gradient Time(min) 7; 100% B Hold Time(min) 0; Flow Rate(ml/min) 30) to afford the title compound. The title compound was lyophilized to give an off-white solid (21 mg, 43 %). MS (ESI): mass calcd. for C17H14FN5, 307.1; m/z found, 308.1 [M+H]+.1H NMR (400 MHz, CDCl3) δ 8.47 (d, J = 3.0 Hz, 1H), 8.28 (d, J = 4.8 Hz, 1H), 7.68 (s, 1H), 7.33 - 7.28 (m, 1H), 7.26 - 7.19 (m, 1H), 7.10 (d, J = 3.5 Hz, 1H), 6.95 (d, J = 5.0 Hz, 1H), 6.16 (d, J = 3.5 Hz, 1H), 4.08 (s, 3H), 3.90 (s, 3H). | |
With Pd[t-Bu2P(4-NMe2C6H4)]2Cl2; potassium carbonate In N,N-dimethyl-formamide at 110℃; for 2h; Inert atmosphere; | 152 Example 144: 4-[3-(5-Fluoro-2-pyridyl)-1-methyl-pyrazol-4-yl]-1-methyl-pyrrolo[2,3- b]pyridine. General procedure: A mixture of 2-(3-(5-fluoropyridin-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-hydroxy-4,4,5,5- tetramethyl-1,3,2-dioxaborolan-2-uide lithium salt (Intermediate 5, 50 mg, 0.157 mmol), 4- bromo-1-methyl-1H-pyrrolo[2,3-b]pyridine (38.3 mg, 0.181 mmol), Pd(amphos)Cl2 (5.8 mg, 0.008 mmol), and K2CO3 (45.6 mg, 0.33 mol) in DMF (1.5 mL) and water (0.25 mL), was heated under N2, at 110°C for 2 h. The reaction mixture was cooled to room temperature and filtered. The resulting filtrate was concentrated under reduced pressure and purified (HPLC: Column: Boston Prime C18150*30mm*5µm; Condition: A: water(0.05%NH3H2O)/ B: CH3C; at the beginning: A (74%) and B (26%) gradient to at the end: A: (44%) and B (56%); Gradient Time(min) 7; 100% B Hold Time(min) 0; Flow Rate(ml/min) 30) to afford the title compound. The title compound was lyophilized to give an off-white solid (21 mg, 43 %). MS (ESI): mass calcd. for C17H14FN5, 307.1; m/z found, 308.1 [M+H]+.1H NMR (400 MHz, CDCl3) δ 8.47 (d, J = 3.0 Hz, 1H), 8.28 (d, J = 4.8 Hz, 1H), 7.68 (s, 1H), 7.33 - 7.28 (m, 1H), 7.26 - 7.19 (m, 1H), 7.10 (d, J = 3.5 Hz, 1H), 6.95 (d, J = 5.0 Hz, 1H), 6.16 (d, J = 3.5 Hz, 1H), 4.08 (s, 3H), 3.90 (s, 3H). |
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