1-[(Z)-1-aminooxy-2-[(5-bromo-2-pyridinyl)methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;ethane

C17H20BrF3N6O2 — CID 170599880

IUPAC1-[(Z)-1-aminooxy-2-[(5-bromo-2-pyridinyl)methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;ethane
SMILESCC.NO/C(=C\NCc1ccc(Br)cn1)NC(=O)Nc1cncc(C(F)(F)F)c1
InChIInChI=1S/C15H14BrF3N6O2.C2H6/c16-10-1-2-11(23-5-10)6-22-8-13(27-20)25-14(26)24-12-3-9(4-21-7-12)15(17,18)19;1-2/h1-5,7-8,22H,6,20H2,(H2,24,25,26);1-2H3/b13-8-;
InChIKeyXJYCAYUYJXBJAB-MGAWDJABSA-N
MW477.29 g/mol
LogP3.88
Rot. Bonds6

About 1-[(Z)-1-aminooxy-2-[(5-bromo-2-pyridinyl)methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;ethane

1-[(Z)-1-aminooxy-2-[(5-bromo-2-pyridinyl)methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;ethane (PubChem CID 170599880) has the molecular formula C17H20BrF3N6O2 and a molecular weight of 477.29 g/mol. Its IUPAC name is 1-[(Z)-1-aminooxy-2-[(5-bromo-2-pyridinyl)methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;ethane.

Molecular Properties

Compound Name1-[(Z)-1-aminooxy-2-[(5-bromo-2-pyridinyl)methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;ethane
PubChem CID170599880
Molecular FormulaC17H20BrF3N6O2
Molecular Weight477.29 g/mol
Exact Mass476.08
IUPAC Name1-[(Z)-1-aminooxy-2-[(5-bromo-2-pyridinyl)methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;ethane
SMILESCC.NO/C(=C\NCc1ccc(Br)cn1)NC(=O)Nc1cncc(C(F)(F)F)c1
InChIInChI=1S/C15H14BrF3N6O2.C2H6/c16-10-1-2-11(23-5-10)6-22-8-13(27-20)25-14(26)24-12-3-9(4-21-7-12)15(17,18)19;1-2/h1-5,7-8,22H,6,20H2,(H2,24,25,26);1-2H3/b13-8-;
InChIKeyXJYCAYUYJXBJAB-MGAWDJABSA-N
XLogP3.88
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.29
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(S)-(3-bromopyridin-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea
CID 89330124
1-(6-Bromo-5-methyl-3-pyridinyl)-3-(3-fluorophenyl)urea
CID 45489575
N-(4-bromophenyl)-3-oxo-4-{2-oxo-2-[(3-pyridylmethyl)amino]ethyl}tetrahydro-1(2H)-pyrazinecarboxamide
CID 50832973
N-[1-(3,5-difluorobenzyl)piperidin-4-yl]-N'-(6-methylpyridin-3-yl)urea
CID 72896177
5-bromo-N-[(3-methyl-2-pyridinyl)methyl]pyridin-3-amine
CID 115657472
N'-(5-fluoropyridin-3-yl)-N-isopropyl-N-[(3-methylpyridin-2-yl)methyl]urea
CID 118764207
N-[(2-bromophenyl)methyl]-N-methyl-3-(pyridin-3-ylcarbamoylamino)propanamide
CID 126804326
N-(3-bromophenyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
CID 2741681
(2R,5S)-4-(3-bromo-4-cyanophenyl)-2,5-dimethyl-N-[6-(trifluoromethyl)pyridin-3-yl]piperazine-1-carboxamide
CID 10005449
1-[2-[4-[(5-Bromo-6-methyl-3-pyridinyl)methylamino]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
CID 44194741
1-[2-Fluoro-5-(piperazin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676799
N-(5-bromopyridin-2-yl)-2-methyl-4-(trifluoromethyl)pyridin-3-amine
CID 67135075

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-aminooxy-2-[(5-bromo-2-pyridinyl)methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;ethane?
The IUPAC name of 1-[(Z)-1-aminooxy-2-[(5-bromo-2-pyridinyl)methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;ethane (CID 170599880) is 1-[(Z)-1-aminooxy-2-[(5-bromo-2-pyridinyl)methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;ethane.
What is the SMILES notation for 1-[(Z)-1-aminooxy-2-[(5-bromo-2-pyridinyl)methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;ethane?
The canonical SMILES for 1-[(Z)-1-aminooxy-2-[(5-bromo-2-pyridinyl)methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;ethane is CC.NO/C(=C\NCc1ccc(Br)cn1)NC(=O)Nc1cncc(C(F)(F)F)c1.
What is the InChIKey of 1-[(Z)-1-aminooxy-2-[(5-bromo-2-pyridinyl)methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;ethane?
The InChIKey is XJYCAYUYJXBJAB-MGAWDJABSA-N. The full InChI is InChI=1S/C15H14BrF3N6O2.C2H6/c16-10-1-2-11(23-5-10)6-22-8-13(27-20)25-14(26)24-12-3-9(4-21-7-12)15(17,18)19;1-2/h1-5,7-8,22H,6,20H2,(H2,24,25,26);1-2H3/b13-8-;.
What are the key properties of 1-[(Z)-1-aminooxy-2-[(5-bromo-2-pyridinyl)methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;ethane?
1-[(Z)-1-aminooxy-2-[(5-bromo-2-pyridinyl)methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;ethane has a molecular weight of 477.29 g/mol, XLogP of 3.88, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-aminooxy-2-[(5-bromo-2-pyridinyl)methylamino]ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea;ethane is sourced from PubChem (CID 170599880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).