chempirical

Idasanutlin

C31H29Cl2F2N3O4CAS 1229705-06-9616.49 g/mol

Open in Covalent MOL file
NHONHOOHOClFNClF
AmideAryl halideCarboxylic acidEtherNitrileSecondary 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 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
7
Stereocentres
S, R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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

Weigh it out

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

PubChem CAS Common Chemistry NIST WebBook