N-[3-tert-Butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]-N'-[2-fluoro-4-[(2-(methylcarbamoyl)pyridin-4-yl)oxy]phenyl]urea

C₃₀H₂₈FN₇O₃CAS 1020172-07-9553.60 g/mol

Open in Covalent MOL file

Amide Aryl halide Ether Urea

Properties

Molecular formula: C₃₀H₂₈FN₇O₃
Molar mass: 553.60 g/mol
Exact mass: 553.2238 Da
logP: 6.05Crippen estimate
Polar surface area: 123.1 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 6

Identifiers

CAS number

1020172-07-9

SMILES

CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=C(C=C(C=C2)OC3=CC(=NC=C3)C(=O)NC)F)C4=CC5=C(C=C4)N=CC=C5

InChIKey

WVXNSAVVKYZVOE-UHFFFAOYSA-N

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Rebastinib

Work with N-[3-tert-Butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]-N'-[2-fluoro-4-[(2-(methylcarbamoyl)pyridin-4-yl)oxy]phenyl]urea

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Regorafenib monohydrate1019206-88-249 % similar 4-(4-Amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide757251-39-144 % similar Regorafenib755037-03-742 % similar 2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-, hydrochloride (1:1)835621-07-342 % similar 4-(4-Aminophenoxy)-N-methylpicolinamide284462-37-938 % similar Doramapimod285983-48-436 % similar Sorafenib284461-73-033 % similar Diflufenican83164-33-430 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook