2-amino-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone;N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carboximidamide;2-isocyano-5-isothiocyanatopyridine;5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile

C43H27F9N18O4S — CID 172941366

IUPAC2-amino-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone;N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carboximidamide;2-isocyano-5-isothiocyanatopyridine;5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile
SMILESN#Cc1ccc(Nc2nnc(-c3ccc(C(F)(F)F)cn3)o2)cn1.N/C(=N/O)c1ccc(Nc2nnc(-c3ccc(C(F)(F)F)cn3)o2)cn1.NCC(=O)c1ccc(C(F)(F)F)cn1.[C-]#[N+]c1ccc(N=C=S)cn1
InChIInChI=1S/C14H10F3N7O2.C14H7F3N6O.C8H7F3N2O.C7H3N3S/c15-14(16,17)7-1-3-10(19-5-7)12-22-23-13(26-12)21-8-2-4-9(20-6-8)11(18)24-25;15-14(16,17)8-1-4-11(20-6-8)12-22-23-13(24-12)21-10-3-2-9(5-18)19-7-10;9-8(10,11)5-1-2-6(13-4-5)7(14)3-12;1-8-7-3-2-6(4-9-7)10-5-11/h1-6,25H,(H2,18,24)(H,21,23);1-4,6-7H,(H,21,23);1-2,4H,3,12H2;2-4H
InChIKeyAYVACUNATRHWHF-UHFFFAOYSA-N
MW1062.86 g/mol
LogP9.15
Rot. Bonds10

About 2-amino-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone;N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carboximidamide;2-isocyano-5-isothiocyanatopyridine;5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile

2-amino-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone;N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carboximidamide;2-isocyano-5-isothiocyanatopyridine;5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 172941366) has the molecular formula C43H27F9N18O4S and a molecular weight of 1062.86 g/mol. Its IUPAC name is 2-amino-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone;N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carboximidamide;2-isocyano-5-isothiocyanatopyridine;5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name2-amino-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone;N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carboximidamide;2-isocyano-5-isothiocyanatopyridine;5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile
PubChem CID172941366
Molecular FormulaC43H27F9N18O4S
Molecular Weight1062.86 g/mol
Exact Mass1062.20
IUPAC Name2-amino-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone;N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carboximidamide;2-isocyano-5-isothiocyanatopyridine;5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile
SMILESN#Cc1ccc(Nc2nnc(-c3ccc(C(F)(F)F)cn3)o2)cn1.N/C(=N/O)c1ccc(Nc2nnc(-c3ccc(C(F)(F)F)cn3)o2)cn1.NCC(=O)c1ccc(C(F)(F)F)cn1.[C-]#[N+]c1ccc(N=C=S)cn1
InChIInChI=1S/C14H10F3N7O2.C14H7F3N6O.C8H7F3N2O.C7H3N3S/c15-14(16,17)7-1-3-10(19-5-7)12-22-23-13(26-12)21-8-2-4-9(20-6-8)11(18)24-25;15-14(16,17)8-1-4-11(20-6-8)12-22-23-13(24-12)21-10-3-2-9(5-18)19-7-10;9-8(10,11)5-1-2-6(13-4-5)7(14)3-12;1-8-7-3-2-6(4-9-7)10-5-11/h1-6,25H,(H2,18,24)(H,21,23);1-4,6-7H,(H,21,23);1-2,4H,3,12H2;2-4H
InChIKeyAYVACUNATRHWHF-UHFFFAOYSA-N
XLogP9.15
TPSA321.45 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.86
LogP ≤ 59.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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'}

Analyze 2-amino-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone;N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carboximidamide;2-isocyano-5-isothiocyanatopyridine;5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile with MolForge

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Related Compounds

2-azido-1-[4-(trifluoromethyl)phenyl]ethanone;N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile
CID 167631503
6-chloropyridazine-3-carbonitrile;N'-hydroxy-6-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]pyridazine-3-carboximidamide;5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-amine;6-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]pyridazine-3-carbonitrile
CID 172921121
5-bromo-3-fluoropyridine-2-carbonitrile;3-fluoro-N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;3-fluoro-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile;5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-amine
CID 172928126
5-bromopyrazine-2-carbonitrile;N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]pyrazine-2-carboximidamide;5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-amine;5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]pyrazine-2-carbonitrile
CID 172958522
2-amino-1-(5-chloro-2-pyridinyl)ethanone;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-N'-hydroxypyridine-2-carboximidamide;5-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile;2-isocyano-5-isothiocyanatopyridine
CID 172963342

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone;N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carboximidamide;2-isocyano-5-isothiocyanatopyridine;5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 2-amino-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone;N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carboximidamide;2-isocyano-5-isothiocyanatopyridine;5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile (CID 172941366) is 2-amino-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone;N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carboximidamide;2-isocyano-5-isothiocyanatopyridine;5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 2-amino-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone;N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carboximidamide;2-isocyano-5-isothiocyanatopyridine;5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 2-amino-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone;N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carboximidamide;2-isocyano-5-isothiocyanatopyridine;5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile is N#Cc1ccc(Nc2nnc(-c3ccc(C(F)(F)F)cn3)o2)cn1.N/C(=N/O)c1ccc(Nc2nnc(-c3ccc(C(F)(F)F)cn3)o2)cn1.NCC(=O)c1ccc(C(F)(F)F)cn1.[C-]#[N+]c1ccc(N=C=S)cn1.
What is the InChIKey of 2-amino-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone;N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carboximidamide;2-isocyano-5-isothiocyanatopyridine;5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is AYVACUNATRHWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N7O2.C14H7F3N6O.C8H7F3N2O.C7H3N3S/c15-14(16,17)7-1-3-10(19-5-7)12-22-23-13(26-12)21-8-2-4-9(20-6-8)11(18)24-25;15-14(16,17)8-1-4-11(20-6-8)12-22-23-13(24-12)21-10-3-2-9(5-18)19-7-10;9-8(10,11)5-1-2-6(13-4-5)7(14)3-12;1-8-7-3-2-6(4-9-7)10-5-11/h1-6,25H,(H2,18,24)(H,21,23);1-4,6-7H,(H,21,23);1-2,4H,3,12H2;2-4H.
What are the key properties of 2-amino-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone;N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carboximidamide;2-isocyano-5-isothiocyanatopyridine;5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile?
2-amino-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone;N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carboximidamide;2-isocyano-5-isothiocyanatopyridine;5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 1062.86 g/mol, XLogP of 9.15, 10 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone;N'-hydroxy-5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carboximidamide;2-isocyano-5-isothiocyanatopyridine;5-[[5-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 172941366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).