chempirical

Ro8994

C31H31Cl2FN4O4CAS 1309684-94-3613.51 g/mol

Open in Covalent MOL file
HNONHONH2OClFClNHO
AmideAryl halideEtherLactamSecondary amine

Properties

Molecular formula
C31H31Cl2FN4O4
Molar mass
613.51 g/mol
Exact mass
612.1706 Da
logP
5.63Crippen estimate
Polar surface area
122.6 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
6
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
1309684-94-3
SMILES
CC(C)(C)C[C@H]1[C@@]2([C@H]([C@@H](N1)C(=O)NC3=C(C=C(C=C3)C(=O)N)OC)C4=C(C(=CC=C4)Cl)F)C5=C(C=C(C=C5)Cl)NC2=O
InChIKey
MURAVORBGFDSMA-ISKXDESKSA-N
InChI
InChI=1S/C31H31Cl2FN4O4/c1-30(2,3)14-23-31(18-10-9-16(32)13-21(18)37-29(31)41)24(17-6-5-7-19(33)25(17)34)26(38-23)28(40)36-20-11-8-15(27(35)39)12-22(20)42-4/h5-13,23-24,26,38H,14H2,1-4H3,(H2,35,39)(H,36,40)(H,37,41)/t23-,24-,26+,31+/m0/s1

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Names and synonyms

1 names
  • (2'S,3R,4'S,5'R)-N-(4-Carbamoyl-2-methoxyphenyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-neopentyl-2-oxospiro[indoline-3,3'-pyrrolidine]-5'-carboxamide

Work with Ro8994

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

Idasanutlin1229705-06-961 % similar

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

Elsewhere

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