1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(4aR)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone

2.1.2 InChI

InChI=1S/C29H22F4N4O3S/c30-22-6-8-23(9-7-22)37-26-15-21-12-14-36(41(39,40)24-10-4-20(5-11-24)29(31,32)33)18-28(21,16-19(26)17-35-37)27(38)25-3-1-2-13-34-25/h1-11,13,15,17H,12,14,16,18H2/t28-/m0/s1

2.1.3 InChI Key

VXOBXKQLNWYQPQ-NDEPHWFRSA-N

2.1.4 Canonical SMILES

C1CN(CC2(C1=CC3=C(C2)C=NN3C4=CC=C(C=C4)F)C(=O)C5=CC=CC=N5)S(=O)(=O)C6=CC=C(C=C6)C(F)(F)F

2.1.5 Isomeric SMILES

C1CN(C[C@@]2(C1=CC3=C(C2)C=NN3C4=CC=C(C=C4)F)C(=O)C5=CC=CC=N5)S(=O)(=O)C6=CC=C(C=C6)C(F)(F)F

2.2 Create Date

2013-12-09

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₂₂F₄N₄O₃S
Molecular Weight	582.6 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	93.5 A^2
Heavy Atom Count	41
Formal Charge	0
Complexity	1110
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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