3-fluoro-2-isocyanato-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide

HCID 57731460

Basic information

Standard SMILES
COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(F)c(N=C=O)c(C(=O)N(C)C)c3)cc12
InChIKey
KJJBKLJDUZXJOE-UHFFFAOYSA-N
Molecular formula
C31H25FN4O5S
Average molar mass
584.6 g/mol
Monoisotopic mass
584.15296925

Names & identifiers

Preferred name
3-fluoro-2-isocyanato-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide
IUPAC
3-fluoro-2-isocyanato-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

Names & synonyms

SCHEMBL3573801KJJBKLJDUZXJOE-UHFFFAOYSA-N3-fluoro-2-isocyanato-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide

Database identifiers

PubChem CID
57731460

Properties

Computed structural properties

XLogP
6.4
Topological polar surface area
119 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
8
Rotatable bonds
7
Heavy atoms
42

Related reactions

4 records

Compound notes

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