2-[(Z)-N'-hydroxycarbamimidoyl]pyridine-4-carboxylic acid;2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-4-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C20H14F6N6O9 — CID 172965476

IUPAC2-[(Z)-N'-hydroxycarbamimidoyl]pyridine-4-carboxylic acid;2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-4-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESCc1nc(-c2cc(C(=O)O)ccn2)no1.N/C(=N\O)c1cc(C(=O)O)ccn1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H7N3O3.C7H7N3O3.C4F6O3/c1-5-11-8(12-15-5)7-4-6(9(13)14)2-3-10-7;8-6(10-13)5-3-4(7(11)12)1-2-9-5;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-4H,1H3,(H,13,14);1-3,13H,(H2,8,10)(H,11,12);
InChIKeyZASCJLGSAHFKHP-UHFFFAOYSA-N
MW596.35 g/mol
LogP2.19
Rot. Bonds4

About 2-[(Z)-N'-hydroxycarbamimidoyl]pyridine-4-carboxylic acid;2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-4-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

2-[(Z)-N'-hydroxycarbamimidoyl]pyridine-4-carboxylic acid;2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-4-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 172965476) has the molecular formula C20H14F6N6O9 and a molecular weight of 596.35 g/mol. Its IUPAC name is 2-[(Z)-N'-hydroxycarbamimidoyl]pyridine-4-carboxylic acid;2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-4-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[(Z)-N'-hydroxycarbamimidoyl]pyridine-4-carboxylic acid;2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-4-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID172965476
Molecular FormulaC20H14F6N6O9
Molecular Weight596.35 g/mol
Exact Mass596.07
IUPAC Name2-[(Z)-N'-hydroxycarbamimidoyl]pyridine-4-carboxylic acid;2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-4-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESCc1nc(-c2cc(C(=O)O)ccn2)no1.N/C(=N\O)c1cc(C(=O)O)ccn1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H7N3O3.C7H7N3O3.C4F6O3/c1-5-11-8(12-15-5)7-4-6(9(13)14)2-3-10-7;8-6(10-13)5-3-4(7(11)12)1-2-9-5;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-4H,1H3,(H,13,14);1-3,13H,(H2,8,10)(H,11,12);
InChIKeyZASCJLGSAHFKHP-UHFFFAOYSA-N
XLogP2.19
TPSA241.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.35
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-4-carboxylic acid
CID 71289011
3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 172966367
2-[(E)-C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid
CID 137251931
2-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine-4-carboxylic acid
CID 58252537
bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);oxalic acid;ruthenium
CID 11982105
2-[(Z)-N-hydroxy-C-(3-methoxyphenyl)carbonimidoyl]pyridine-4-carboxylic acid
CID 137246226
hydrazine;pyridine-2,4-dicarboxylic acid
CID 71369189
4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 129038073
N'-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)pyridine-2-carboximidamide
CID 154430664
N'-hydroxy-4-methoxy-6-(4-methoxy-2-pyridinyl)pyridine-2-carboximidamide
CID 135455563
2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidine-5-carboxylic acid
CID 68554341
N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide;4-methoxy-2-[3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]phenol
CID 173245624

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]pyridine-4-carboxylic acid;2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-4-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of 2-[(Z)-N'-hydroxycarbamimidoyl]pyridine-4-carboxylic acid;2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-4-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 172965476) is 2-[(Z)-N'-hydroxycarbamimidoyl]pyridine-4-carboxylic acid;2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-4-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[(Z)-N'-hydroxycarbamimidoyl]pyridine-4-carboxylic acid;2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-4-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[(Z)-N'-hydroxycarbamimidoyl]pyridine-4-carboxylic acid;2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-4-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is Cc1nc(-c2cc(C(=O)O)ccn2)no1.N/C(=N\O)c1cc(C(=O)O)ccn1.O=C(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[(Z)-N'-hydroxycarbamimidoyl]pyridine-4-carboxylic acid;2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-4-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is ZASCJLGSAHFKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3.C7H7N3O3.C4F6O3/c1-5-11-8(12-15-5)7-4-6(9(13)14)2-3-10-7;8-6(10-13)5-3-4(7(11)12)1-2-9-5;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-4H,1H3,(H,13,14);1-3,13H,(H2,8,10)(H,11,12);.
What are the key properties of 2-[(Z)-N'-hydroxycarbamimidoyl]pyridine-4-carboxylic acid;2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-4-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
2-[(Z)-N'-hydroxycarbamimidoyl]pyridine-4-carboxylic acid;2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-4-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 596.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N'-hydroxycarbamimidoyl]pyridine-4-carboxylic acid;2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-4-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 172965476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).