21G

(2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

Created:	2014-03-03
Last modified:	2020-11-26

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7 entries where 21G is found as a standalone ligand1 entries where 21G is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	2
Bond Count	52
Aromatic Bond Count	16

2D diagram of 21G

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Chemical Component Summary
Name	(2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
Synonyms	3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid; VX787; 67976417; (2S,3S)-3-((5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl)amino)bicyclo[2.2.2]octane-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
Formula	C₂₀ H₁₉ F₂ N₅ O₂
Molecular Weight	399.394
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C5C1CCC(CC1)C5Nc2nc(ncc2F)c4c3cc(F)cnc3nc4
SMILES	CACTVS	3.385	OC(=O)[CH]1C2CCC(CC2)[CH]1Nc3nc(ncc3F)c4c[nH]c5ncc(F)cc45
SMILES	OpenEye OEToolkits	1.9.2	c1c(cnc2c1c(c[nH]2)c3ncc(c(n3)NC4C5CCC(C4C(=O)O)CC5)F)F
Canonical SMILES	CACTVS	3.385	OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc3nc(ncc3F)c4c[nH]c5ncc(F)cc45
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1c(cnc2c1c(c[nH]2)c3ncc(c(n3)N[C@@H]4[C@H](C5CCC4CC5)C(=O)O)F)F
InChI	InChI	1.03	InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9-,10+,15-,16-/m0/s1
InChIKey	InChI	1.03	JGPXDNKSIXAZEQ-UIHHKEIPSA-N

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