4-Isothiazolecarboxamide,3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[[[[4-(1-pyrrolidinyl)butyl]amino]carbonyl]amino]- (252003-65-9)

The 3-[(4-Bromo-2,6-difluorobenzyl)oxy]-5-[3-[4-(pyrrolidin-1-yl)butyl]ureido]isothiazole-4-carboxamide with the cas number 252003-65-9 is also called CP-547632. The IUPAC name is 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide. Its molecular formula is C₂₀H₂₄BrF₂N₅O₃S.

The properties of the chemical are: (1)ACD/LogP: 3.77; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2; (8)ACD/KOC (pH 7.4): 4; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 137.82 Å²; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 122.293 cm³; (15)Molar Volume: 347.366 cm³; (16)Polarizability: 48.481×10^-24cm³; (17)Surface Tension: 61.97 dyne/cm; (18)Enthalpy of Vaporization: 82.822 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c(c(F)cc(Br)c1)COc2nsc(c2C(=O)N)NC(=O)NCCCCN3CCCC3
(2)InChI: InChI=1/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30)
(3)InChIKey: HXHAJRMTJXHJJZ-UHFFFAOYAT