A3J

2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile

Created:	2017-07-05
Last modified:	2017-09-13

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1 entries where A3J is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	1
Bond Count	43
Aromatic Bond Count	10

2D diagram of A3J

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Chemical Component Summary
Name	2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
Systematic Name (OpenEye OEToolkits)	2-ethyl-7-[(3~{S})-3-methyl-3-oxidanyl-pyrrolidin-1-yl]-5-(trifluoromethyl)-1~{H}-pyrrolo[3,2-b]pyridine-6-carbonitrile
Formula	C₁₆ H₁₇ F₃ N₄ O
Molecular Weight	338.328
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1c(c2nc(cc2nc1C(F)(F)F)CC)N3CCC(C)(C3)O
SMILES	CACTVS	3.385	CCc1[nH]c2c(c1)nc(c(C#N)c2N3CC[C](C)(O)C3)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	CCc1cc2c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3CCC(C3)(C)O
Canonical SMILES	CACTVS	3.385	CCc1[nH]c2c(c1)nc(c(C#N)c2N3CC[C@](C)(O)C3)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCc1cc2c([nH]1)c(c(c(n2)C(F)(F)F)C#N)N3CC[C@](C3)(C)O
InChI	InChI	1.03	InChI=1S/C16H17F3N4O/c1-3-9-6-11-12(21-9)13(23-5-4-15(2,24)8-23)10(7-20)14(22-11)16(17,18)19/h6,21,24H,3-5,8H2,1-2H3/t15-/m0/s1
InChIKey	InChI	1.03	PSWIJUOHBAWLCU-HNNXBMFYSA-N

Related Resource References

Resource Name	Reference
PubChem	129900196

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