CAS No.1020172-07-9,N-[3-tert-Butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]-N'-[2-fluoro-4-[(2-(methylcarbamoyl)pyridin-4-yl)oxy]phenyl]urea Suppliers

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Molecular Structure:
CAS No.:	1020172-07-9
Name:	N-[3-tert-Butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]-N'-[2-fluoro-4-[(2-(methylcarbamoyl)pyridin-4-yl)oxy]phenyl]urea
Article Data:	3

Formula:	C₃₀H₂₈FN₇O₃
Molecular Weight:	553.596
Synonyms:	N-[3-tert-Butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]-N'-[2-fluoro-4-[(2-(methylcarbamoyl)pyridin-4-yl)oxy]phenyl]urea;4-[3-Fluoro-4-({[3-(2-methyl-2-propanyl)-1-(6-quinolinyl)-1H-pyrazol-5-yl]carbamoyl}amino)phenoxy]-N-methyl-2-pyridinecarboxamide;
Density:	1.3±0.1 g/cm³
Boiling Point:	666.8±55.0 °C at 760 mmHg
Flash Point:	357.0±31.5 °C
PSA:	126.55000
LogP:	6.52550

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Specification

The DCC-2036, with the CAS registry number 1020172-07-9, is also known as N-[3-tert-Butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]-N'-[2-fluoro-4-[(2-(methylcarbamoyl)pyridin-4-yl)oxy]phenyl]urea. This chemical's molecular formula is C₃₀H₂₈FN₇O₃ and molecular weight is 553.59. What's more, its systematic name is 4-[3-Fluoro-4-({[3-(2-methyl-2-propanyl)-1-(6-quinolinyl)-1H-pyrazol-5-yl]carbamoyl}amino)phenoxy]-N-methyl-2-pyridinecarboxamide.

Physical properties of DCC-2036 are: (1)ACD/LogP: 4.90±1.06; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 4.88; (4)ACD/LogD (pH 7.4): 4.90; (5)ACD/BCF (pH 5.5): 2977.70; (6)ACD/BCF (pH 7.4): 3102.87; (7)ACD/KOC (pH 5.5): 10538.29; (8)ACD/KOC (pH 7.4): 10981.27; (9)#H bond acceptors: 10; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 123.06 Å²; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 153.1±0.5 cm³; (15)Molar Volume: 417.0±7.0 cm³; (16)Polarizability: 60.7±0.5×10^-24cm³; (17)Surface Tension: 49.7±7.0 dyne/cm; (18)Density: 1.3±0.1 g/cm³; (19)Flash Point: 357.0±31.5 °C; (20)Enthalpy of Vaporization: 98.0±3.0 kJ/mol; (21)Boiling Point: 666.8±55.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±2.0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)c1cc(n(n1)c2ccc3c(c2)cccn3)NC(=O)Nc4ccc(cc4F)Oc5ccnc(c5)C(=O)NC
(2)Std. InChI: InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
(3)Std. InChIKey: WVXNSAVVKYZVOE-UHFFFAOYSA-N