Idasanutlin

C₃₁H₂₉Cl₂F₂N₃O₄CAS 1229705-06-9616.49 g/mol

Open in Covalent MOL file

Amide Aryl halide Carboxylic acid Ether Nitrile Secondary amine

Properties

Molecular formula: C₃₁H₂₉Cl₂F₂N₃O₄
Molar mass: 616.49 g/mol
Exact mass: 615.1503 Da
logP: 6.94Crippen estimate
Polar surface area: 111.5 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 7
Stereocentres: S, R, S, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1229705-06-9

SMILES

CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O)NC2=C(C=C(C=C2)C(=O)O)OC)C3=C(C(=CC=C3)Cl)F)(C#N)C4=C(C=C(C=C4)Cl)F

InChIKey

TVTXCJFHQKSQQM-LJQIRTBHSA-N

InChI

InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24-,25-,27+,31-/m0/s1

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

Names and synonyms

1 names

Rg-7388

Work with Idasanutlin

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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