Ro8994

C31H31Cl2FN4O4CAS 1309684-94-3613.51 g/mol

Open in Covalent MOL file
HNONHOH2NOClFClNHO
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.

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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

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Idasanutlin1229705-06-961 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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