CAS No.918505-84-7,N-[3-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-1-propanesulfonamide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	918505-84-7
Name:	N-[3-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-1-propanesulfonamide
Article Data:	2

Formula:	C₁₇H₁₄ClF₂N₃O₃S
Molecular Weight:	413.832
Synonyms:	N-(3-(5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide;N-[3-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-1-propanesulfonamide;
Density:	1.549 g/cm³
PSA:	100.30000
LogP:	5.03100

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Specification

The PLX 4720, with the CAS registry number 918505-84-7, is also known as N-[3-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-1-propanesulfonamide. It belongs to the product categories of Aromatics; Heterocycles; Intermediates & Fine Chemicals; Isotope Labelled Compounds; Pharmaceuticals; Sulfur & Selenium Compounds. This chemical's molecular formula is C₁₇H₁₄ClF₂N₃O₃S and molecular weight is 413.83. What's more, its systematic name is N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluoro-phenyl]propane-1-sulfonamide. It is a selective inhibitor of mutant B-RAF and its analog, PLX4032, is currently undergoing clinical trials in melanoma.

Physical properties of PLX 4720 are: (1)ACD/LogP: 3.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.14; (4)ACD/LogD (pH 7.4): 3.12; (5)#H bond acceptors: 6; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 100.3 Å²; (9)Index of Refraction: 1.645; (10)Molar Refractivity: 96.89 cm³; (11)Molar Volume: 267 cm³; (12)Polarizability: 38.41×10^-24cm³; (13)Surface Tension: 64.2 dyne/cm; (14)Density: 1.549 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)Cl)F
(2)Std. InChI: InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
(3)Std. InChIKey: YZDJQTHVDDOVHR-UHFFFAOYSA-N