3-azidooxy-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]pyridin-4-amine

C24H22F4N6O — CID 142127278

IUPAC3-azidooxy-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]pyridin-4-amine
SMILESC=C(Nc1cc(-c2ccccc2C(F)(F)F)nc(C)c1ON=[N+]=[N-])c1cc(F)ccc1NCCC
InChIInChI=1S/C24H22F4N6O/c1-4-11-30-20-10-9-16(25)12-18(20)14(2)31-22-13-21(32-15(3)23(22)35-34-33-29)17-7-5-6-8-19(17)24(26,27)28/h5-10,12-13,30H,2,4,11H2,1,3H3,(H,31,32)
InChIKeyXRSIALAMVQRHPV-UHFFFAOYSA-N
MW486.47 g/mol
LogP7.72
Rot. Bonds9

About 3-azidooxy-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]pyridin-4-amine

3-azidooxy-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]pyridin-4-amine (PubChem CID 142127278) has the molecular formula C24H22F4N6O and a molecular weight of 486.47 g/mol. Its IUPAC name is 3-azidooxy-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]pyridin-4-amine.

Molecular Properties

Compound Name3-azidooxy-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]pyridin-4-amine
PubChem CID142127278
Molecular FormulaC24H22F4N6O
Molecular Weight486.47 g/mol
Exact Mass486.18
IUPAC Name3-azidooxy-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]pyridin-4-amine
SMILESC=C(Nc1cc(-c2ccccc2C(F)(F)F)nc(C)c1ON=[N+]=[N-])c1cc(F)ccc1NCCC
InChIInChI=1S/C24H22F4N6O/c1-4-11-30-20-10-9-16(25)12-18(20)14(2)31-22-13-21(32-15(3)23(22)35-34-33-29)17-7-5-6-8-19(17)24(26,27)28/h5-10,12-13,30H,2,4,11H2,1,3H3,(H,31,32)
InChIKeyXRSIALAMVQRHPV-UHFFFAOYSA-N
XLogP7.72
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.47
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-N-[1-(2-methylphenyl)ethenyl]-6-[2-(trifluoromethyl)phenyl]pyridin-4-amine
CID 142125652
N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methyl-1,2-dihydroquinazolin-4-amine
CID 142128548
5-(2-chlorophenyl)-3-cyclohexyl-1-methylpyrazole;4-fluoro-2-[1-(methylamino)ethenyl]-N-propylaniline
CID 142125887
N-[1-[3-fluoro-2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 142126995
4-chloro-2,3-dimethyl-6-[2-(trifluoromethyl)phenyl]pyridine
CID 123435575
N-[1-(2-butyl-5-fluorophenyl)ethenyl]-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-6H-pyrano[3,2-d]pyrimidin-4-amine
CID 142126833
N-(2,6-dimethyl-4-propylphenyl)-4-(5-fluoro-2-methylphenyl)pyrimidine-2-carboxamide;[3,5-dimethyl-4-[1-[4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethenylamino]phenyl]methanol;ethane;4-(2-ethoxyphenyl)-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]pyrimidine-2-carboxamide
CID 168944510
N-[1-(3,5-difluorophenyl)propa-1,2-dienyl]-3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine
CID 89358055
N-[[3-[2-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine
CID 62113001
2-methyl-6-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 112694386
4-methoxy-2,6-bis[2-(trifluoromethyl)phenyl]pyridine
CID 134618215
2-ethoxy-4-fluoro-N-propylaniline
CID 43730181

Frequently Asked Questions

What is the IUPAC name of 3-azidooxy-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]pyridin-4-amine?
The IUPAC name of 3-azidooxy-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]pyridin-4-amine (CID 142127278) is 3-azidooxy-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]pyridin-4-amine.
What is the SMILES notation for 3-azidooxy-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]pyridin-4-amine?
The canonical SMILES for 3-azidooxy-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]pyridin-4-amine is C=C(Nc1cc(-c2ccccc2C(F)(F)F)nc(C)c1ON=[N+]=[N-])c1cc(F)ccc1NCCC.
What is the InChIKey of 3-azidooxy-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]pyridin-4-amine?
The InChIKey is XRSIALAMVQRHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6O/c1-4-11-30-20-10-9-16(25)12-18(20)14(2)31-22-13-21(32-15(3)23(22)35-34-33-29)17-7-5-6-8-19(17)24(26,27)28/h5-10,12-13,30H,2,4,11H2,1,3H3,(H,31,32).
What are the key properties of 3-azidooxy-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]pyridin-4-amine?
3-azidooxy-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]pyridin-4-amine has a molecular weight of 486.47 g/mol, XLogP of 7.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidooxy-N-[1-[5-fluoro-2-(propylamino)phenyl]ethenyl]-2-methyl-6-[2-(trifluoromethyl)phenyl]pyridin-4-amine is sourced from PubChem (CID 142127278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).