9FC

6-{[(1R,2S)-2-aminocyclohexyl]amino}-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide

Created:	2018-04-04
Last modified:	2019-06-12

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1 entries where 9FC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	2
Bond Count	53
Aromatic Bond Count	12

2D diagram of 9FC

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Chemical Component Summary
Name	6-{[(1R,2S)-2-aminocyclohexyl]amino}-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)	6-[[(1~{R},2~{S})-2-azanylcyclohexyl]amino]-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide
Formula	C₂₀ H₂₄ N₆ O
Molecular Weight	364.444
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(C(N)=O)cc(c(nc1Nc2cc(C)ccc2)NC3CCCCC3N)C#N
SMILES	CACTVS	3.385	Cc1cccc(Nc2nc(N[CH]3CCCC[CH]3N)c(cc2C(N)=O)C#N)c1
SMILES	OpenEye OEToolkits	2.0.6	Cc1cccc(c1)Nc2c(cc(c(n2)NC3CCCCC3N)C#N)C(=O)N
Canonical SMILES	CACTVS	3.385	Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(cc2C(N)=O)C#N)c1
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1cccc(c1)Nc2c(cc(c(n2)N[C@@H]3CCCC[C@@H]3N)C#N)C(=O)N
InChI	InChI	1.03	InChI=1S/C20H24N6O/c1-12-5-4-6-14(9-12)24-20-15(18(23)27)10-13(11-21)19(26-20)25-17-8-3-2-7-16(17)22/h4-6,9-10,16-17H,2-3,7-8,22H2,1H3,(H2,23,27)(H2,24,25,26)/t16-,17+/m0/s1
InChIKey	InChI	1.03	XAMCCSYNPOEISO-DLBZAZTESA-N

Related Resource References

Resource Name	Reference
PubChem	69284028

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.