1HL

N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide

Created:	2013-02-07
Last modified:	2013-05-01

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1 entries where 1HL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	2
Bond Count	47
Aromatic Bond Count	12

2D diagram of 1HL

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Chemical Component Summary
Name	N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	N-[3-[(4S,6S)-2-azanyl-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
Formula	C₁₉ H₁₅ F₄ N₅ O₂
Molecular Weight	421.348
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)cc1)ccc2F)(C)C3)N
SMILES	CACTVS	3.370	C[C]1(C[CH](OC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
SMILES	OpenEye OEToolkits	1.7.6	CC1(CC(OC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
Canonical SMILES	CACTVS	3.370	C[C@]1(C[C@H](OC(=N1)N)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@]1(C[C@H](OC(=N1)N)C(F)(F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
InChI	InChI	1.03	InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
InChIKey	InChI	1.03	MELQHVBGGSKVJQ-YJBOKZPZSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2347208
PubChem	71305058
ChEMBL	CHEMBL2347208

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