6A6

(3-amino-1H-indazol-5-yl)[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methanone

Created:	2016-02-25
Last modified:	2016-12-21

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1 entries where 6A6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	1
Bond Count	47
Aromatic Bond Count	16

2D diagram of 6A6

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Chemical Component Summary
Name	(3-amino-1H-indazol-5-yl)[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methanone
Systematic Name (OpenEye OEToolkits)	(3-azanyl-1~{H}-indazol-5-yl)-[(2~{S})-2-(4-fluorophenyl)piperidin-1-yl]methanone
Formula	C₁₉ H₁₉ F N₄ O
Molecular Weight	338.379
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(ccc(C3N(C(c1ccc2c(c1)c(nn2)N)=O)CCCC3)cc4)F
SMILES	CACTVS	3.385	Nc1n[nH]c2ccc(cc12)C(=O)N3CCCC[CH]3c4ccc(F)cc4
SMILES	OpenEye OEToolkits	2.0.4	c1cc(ccc1C2CCCCN2C(=O)c3ccc4c(c3)c(n[nH]4)N)F
Canonical SMILES	CACTVS	3.385	Nc1n[nH]c2ccc(cc12)C(=O)N3CCCC[C@H]3c4ccc(F)cc4
Canonical SMILES	OpenEye OEToolkits	2.0.4	c1cc(ccc1[C@@H]2CCCCN2C(=O)c3ccc4c(c3)c(n[nH]4)N)F
InChI	InChI	1.03	InChI=1S/C19H19FN4O/c20-14-7-4-12(5-8-14)17-3-1-2-10-24(17)19(25)13-6-9-16-15(11-13)18(21)23-22-16/h4-9,11,17H,1-3,10H2,(H3,21,22,23)/t17-/m0/s1
InChIKey	InChI	1.03	VXYMGUGNDZARSZ-KRWDZBQOSA-N

Related Resource References

Resource Name	Reference
PubChem	118879516
ChEMBL	CHEMBL3984494

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