Regorafenib monohydrate

C₂₁H₁₇ClF₄N₄O₄CAS 1019206-88-2500.83 g/mol

Open in Covalent MOL file

Alkyl halide Amide Aryl halide Ether Urea

Properties

Molecular formula: C₂₁H₁₇ClF₄N₄O₄
Molar mass: 500.83 g/mol
Exact mass: 500.0874 Da
logP: 4.86Crippen estimate
Polar surface area: 123.8 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 5

Hazards

Danger

H360Df May damage the unborn child; Suspected of damaging fertility33.3% of notifiers
H360FD May damage fertility; May damage the unborn child33.3% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child33.3% of notifiers
H362 May cause harm to breast-fed children66.7% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure66.7% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure33.3% of notifiers
H400 Very toxic to aquatic life66.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P263, P264, P270, P273, P280, P318, P319, P391, P405, P501

Identifiers

CAS number

1019206-88-2

SMILES

CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F.O

InChIKey

ZOPOQLDXFHBOIH-UHFFFAOYSA-N

InChI

InChI=1S/C21H15ClF4N4O3.H2O/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26;/h2-10H,1H3,(H,27,31)(H2,29,30,32);1H2

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Names and synonyms

1 names

4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-2-pyridinecarboxamide hydrate

Work with Regorafenib monohydrate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Regorafenib755037-03-7Anhydrous 2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-3-fluorophenoxy]-N-methyl-, hydrochloride (1:1)835621-07-3Salt

Similar compounds

Sorafenib284461-73-061 % similar 4-(4-Amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide757251-39-152 % similar Nexavar475207-59-151 % similar N-[3-tert-Butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]-N'-[2-fluoro-4-[(2-(methylcarbamoyl)pyridin-4-yl)oxy]phenyl]urea1020172-07-949 % similar 4-(4-Aminophenoxy)-N-methylpicolinamide284462-37-943 % similar Ki8751228559-41-937 % similar 4-Chloro-N-methylpicolinamide220000-87-336 % similar Diflufenican83164-33-435 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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