CAS No.781649-09-0,MK 0974, Telcagepant Suppliers

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Basic Information

Molecular Structure:
CAS No.:	781649-09-0
Name:	MK 0974, Telcagepant
Article Data:	7

Formula:	C₂₆H₂₇F₅N₆O₃
Molecular Weight:	566.531
Synonyms:	MK 0974;Telcagepant;
Density:	1.48 g/cm³
PSA:	103.33000
LogP:	3.95310

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Specification

The cas register number of Telcagepant is 781649-09-0. It also can be called as N-(6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-
trifluoroethyl)azepan-3-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo(4,5-b)pyridin-1-yl)piperidine-1-carboxamide and the Systematic name about this chemical is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

Physical properties about 7-ACMA are: (1)ACD/LogP: 2.59; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.29; (4)ACD/LogD (pH 7.4): 2.58; (5)ACD/BCF (pH 5.5): 27.26; (6)ACD/BCF (pH 7.4): 53.54; (7)ACD/KOC (pH 5.5): 304.81; (8)ACD/KOC (pH 7.4): 598.69; (9)#H bond acceptors: 9; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 80.3Å²; (13)Index of Refraction: 1.612; (14)Molar Refractivity: 132.41 cm³; (15)Molar Volume: 380.5 cm³; (16)Surface Tension: 61.8 dyne/cm; (17)Density: 1.48 g/cm³.

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(N[C@H]2C(=O)N(CC(F)(F)F)C[C@H](c1cccc(F)c1F)CC2)N5CCC(N4c3cccnc3NC4=O)CC5
2.InChI: InChI=1/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1
3.InChIKey: CGDZXLJGHVKVIE-DNVCBOLYBL
4.Std. InChI: InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1