R-142086 free base

Substructure search Find similar structures

Basic information

CAS: 475505-03-4
Standard SMILES: CC(=N)N1CCC(Oc2ccc(N(C/C(F)=C/c3cccc(C(=N)N)c3)S(=O)(=O)CC(=O)O)cc2C(N)=O)CC1
InChIKey: MTJXMCACYDBYBN-HVOBRCNWSA-N
Molecular formula: C26H31FN6O6S
Average molar mass: 574.6 g/mol
Monoisotopic mass: 574.20098207

Names & identifiers

Preferred name: R-142086 free base
IUPAC: 2-[[(Z)-3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid

Names & synonyms

R-142086 free baseUNII-B8229T063YB8229T063Y475505-03-4Acetic acid, (((3-(aminocarbonyl)-4-((1-(1-iminoethyl)-4-piperidinyl)oxy)phenyl)((2Z)-3-(3-(aminoiminomethyl)phenyl)-2-fluoro-2-propenyl)amino)sulfonyl)-Acetic acid, 2-(((3-(aminocarbonyl)-4-((1-(1-iminoethyl)-4-piperidinyl)oxy)phenyl)((2Z)-3-(3-(aminoiminomethyl)phenyl)-2-fluoro-2-propen-1-yl)amino)sulfonyl)-SCHEMBL5970795Q27274486

Database identifiers

CAS: 475505-03-4
PubChem CID: 16220199
UNII: B8229T063Y

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 212 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 10
Rotatable bonds: 12
Heavy atoms: 40
Formal charge: 0
Complexity: 1,090

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…