3XA

6-{[(3S,4S)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

Created:	2010-06-25
Last modified:	2011-06-04

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1 entries where 3XA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	2
Bond Count	58
Aromatic Bond Count	12

2D diagram of 3XA

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Chemical Component Summary
Name	6-{[(3S,4S)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Systematic Name (OpenEye OEToolkits)	6-[[(3S,4S)-4-[2-[[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine
Formula	C₂₁ H₂₇ F₃ N₄ O
Molecular Weight	408.46
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(c1)C(F)(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
SMILES	CACTVS	3.370	Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCC(F)(F)c3cccc(F)c3)c1
SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(nc(c1)N)CC2CNCC2OCCNCC(c3cccc(c3)F)(F)F
Canonical SMILES	CACTVS	3.370	Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCC(F)(F)c3cccc(F)c3)c1
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCC(c3cccc(c3)F)(F)F
InChI	InChI	1.03	InChI=1S/C21H27F3N4O/c1-14-7-18(28-20(25)8-14)9-15-11-27-12-19(15)29-6-5-26-13-21(23,24)16-3-2-4-17(22)10-16/h2-4,7-8,10,15,19,26-27H,5-6,9,11-13H2,1H3,(H2,25,28)/t15-,19+/m0/s1
InChIKey	InChI	1.03	IRAITVAESBBILD-HNAYVOBHSA-N

Related Resource References

Resource Name	Reference
PubChem	49837753

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