SB705498   Click here for help

GtoPdb Ligand ID: 4311

Synonyms: SB 705498 | SB-705498
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 57.26
Molecular weight 428.05
XLogP 4.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1ccccc1Br)NC1CCN(C1)c1ccc(cn1)C(F)(F)F
Isomeric SMILES O=C(Nc1ccccc1Br)N[C@@H]1CCN(C1)c1ccc(cn1)C(F)(F)F
InChI InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1
InChI Key JYILLRHXRVTRSH-GFCCVEGCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(2-bromophenyl)-3-[(3R)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]urea
Synonyms Click here for help
SB 705498 | SB-705498
Database Links Click here for help
CAS Registry No. 501951-42-4 (source: Scifinder)
ChEMBL Ligand CHEMBL207433
GtoPdb PubChem SID 178101128
PubChem CID 9910486
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