9WG

4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-6-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

Created:	2017-06-17
Last modified:	2017-06-28

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1 entries where 9WG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	17

2D diagram of 9WG

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Chemical Component Summary
Name	4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-6-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
Systematic Name (OpenEye OEToolkits)	4-[3-(4-fluorophenyl)-1-methyl-pyrazol-4-yl]-6-methyl-7~{H}-pyrrolo[3,4-b]pyridin-5-one
Formula	C₁₈ H₁₅ F N₄ O
Molecular Weight	322.336
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(c1c2C(N(Cc2ncc1)C)=O)cn(C)nc3c4ccc(F)cc4
SMILES	CACTVS	3.385	CN1Cc2nccc(c3cn(C)nc3c4ccc(F)cc4)c2C1=O
SMILES	OpenEye OEToolkits	2.0.6	Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3C(=O)N(C4)C
Canonical SMILES	CACTVS	3.385	CN1Cc2nccc(c3cn(C)nc3c4ccc(F)cc4)c2C1=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3C(=O)N(C4)C
InChI	InChI	1.03	InChI=1S/C18H15FN4O/c1-22-10-15-16(18(22)24)13(7-8-20-15)14-9-23(2)21-17(14)11-3-5-12(19)6-4-11/h3-9H,10H2,1-2H3
InChIKey	InChI	1.03	NGDXEOHYWJHBTJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	57382333

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.