MRI-1891
Catalog: |
BB058920 |
Product Name: |
MRI-1891 |
Synonyms: |
(E)-N-(N-((3-(4-Chlorophenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl)(4-(trifluoromethyl)phenylsulfonamido)methylene)carbamimidoyl)acetamide |
IUPAC Name: | N-[(E)-N'-[(Z)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidoyl]acetamide |
Description: | MRI-1891-SIL is a starting material and useful building block of various pharmaceuticals. |
Molecular Weight: | 591 |
Molecular Formula: | C26H22ClF3N6O3S |
Canonical SMILES: | CC(=O)NC(=NC(=NS(=O)(=O)C1=CC=C(C=C1)C(F)(F)F)N2CC(C(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)N |
InChI: | InChI=1S/C26H22ClF3N6O3S/c1-16(37)32-24(31)33-25(35-40(38,39)21-13-9-19(10-14-21)26(28,29)30)36-15-22(17-5-3-2-4-6-17)23(34-36)18-7-11-20(27)12-8-18/h2-14,22H,15H2,1H3,(H3,31,32,33,35,37)/t22-/m1/s1 |
InChI Key: | GYJPQNPVIJXXTA-JOCHJYFZSA-N |
Complexity: | 1100 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 2 |
Exact Mass: | 590.1114719 |
Formal Charge: | 0 |
Heavy Atom Count: | 40 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 590.1114719 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 138Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 5.4 |
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