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- 6 of 6 defined stereocentres

(3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-Bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-8-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoi ndolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone

ChemSpider ID: 5080540
Molecular Formula: C₄₂H₂₉Cl₂F₉N₄O₆
Average mass: 927.594482 Da
Monoisotopic mass: 926.132019 Da
Systematic name

(3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-Bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-8-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoi ndolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone
SMILES and InChIs

SMILES:

FC(F)(F)c1cc(cc(c1)C(F)(F)F)N5C(=O)[C@H]6C/C=C4/[C@H](c2cccc(OCC)c2O)[C@]7(c3ccc(Cl)cc3)C(=O)N(C(=O)[C@@H]7C[C@H]4[C@H]6C5=O)Nc8ncc(cc8Cl)C(F)(F)F Copied

Std. InChI:

InChI=1S/C42H29Cl2F9N4O6/c1-2-63-30-5-3-4-26(33(30)58)32-24-10-11-25-31(37(61)56(35(25)59)23-13-19(40(45,46)47)12-20(14-23)41(48,49)50)27(24)16-28-36(60)57(38(62)39(28,32)18-6-8-22(43)9-7-18)55-34-29(44)15-21(17-54-34)42(51,52)53/h3-10,12-15,17,25,27-28,31-32,58H,2,11,16H2,1H3,(H,54,55)/t25-,27+,28-,31-,32+,39+/m0/s1 Copied

Std. InChIKey:

UGYLDPIQMZIHTK-ZNWQKRJKSA-N Copied
Cite this record
CSID:5080540, http://www.chemspider.com/Chemical-Structure.5080540.html (accessed 23:27, May 25, 2012) Copied

Names and Identifiers

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	6.811	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	6.81	ACD/LogD (pH 7.4):	6.81
ACD/BCF (pH 5.5):	88372.41	ACD/BCF (pH 7.4):	88104.34
ACD/KOC (pH 5.5):	120822.30	ACD/KOC (pH 7.4):	120455.80
#H bond acceptors:	10	#H bond donors:	2
#Freely Rotating Bonds:	7	Polar Surface Area:	129.14 Å²
Index of Refraction:	1.645	Molar Refractivity:	203.959 cm³
Molar Volume:	562.817 cm³	Polarizability:	80.855 10^-24cm³
Surface Tension:	66.8730010986328 dyne/cm	Density:	1.648 g/cm³
Flash Point:	455.149 °C	Enthalpy of Vaporization:	124.624 kJ/mol
Boiling Point:	828.977 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Toxicology/Environmental Databases	Virtual Library

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SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.07
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.05
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Serine Proteases	Trypsin	1bju	0.00
Serine Proteases	Thrombin	1ba8	0.00

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(3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-Bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-8-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoi ndolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone

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(3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-Bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-8-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoi ndolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone

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