32D

(1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-(3-pyrimidin-5-ylphenyl)-1H-isoindol-3-amine

Created:	2012-06-28
Last modified:	2014-09-05

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1 entries where 32D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	1
Bond Count	52
Aromatic Bond Count	24

2D diagram of 32D

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Chemical Component Summary
Name	(1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-(3-pyrimidin-5-ylphenyl)-1H-isoindol-3-amine
Systematic Name (OpenEye OEToolkits)	(3S)-3-[2-[bis(fluoranyl)methyl]pyridin-4-yl]-7-fluoranyl-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
Formula	C₂₄ H₁₆ F₃ N₅
Molecular Weight	431.413
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)c1nccc(c1)C3(N=C(c2c(F)cccc23)N)c5cccc(c4cncnc4)c5
SMILES	CACTVS	3.385	NC1=N[C](c2cccc(c2)c3cncnc3)(c4ccnc(c4)C(F)F)c5cccc(F)c15
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)C2(c3cccc(c3C(=N2)N)F)c4ccnc(c4)C(F)F)c5cncnc5
Canonical SMILES	CACTVS	3.385	NC1=N[C@@](c2cccc(c2)c3cncnc3)(c4ccnc(c4)C(F)F)c5cccc(F)c15
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)[C@@]2(c3cccc(c3C(=N2)N)F)c4ccnc(c4)C(F)F)c5cncnc5
InChI	InChI	1.03	InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
InChIKey	InChI	1.03	MRXBCEQZNKUUIP-DEOSSOPVSA-N

Drug Info: DrugBank

DrugBank ID	DB12368
Name	AZD-3839
Groups	investigational
Description	AZD3839 has been used in trials studying the basic science of Safety, Tolerability, Alzheimer's Disease, and Blood Concentration.
Synonyms	AZD-3839
Categories	Heterocyclic Compounds, Fused-Ring
CAS number	1227163-84-9

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2177913
PubChem	46202416
ChEMBL	CHEMBL2177913

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.