4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)oxy-2,7-naphthyridine

C16H17ClF3N5O3S — CID 166483984

IUPAC4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)oxy-2,7-naphthyridine
SMILESCC(C)(N=[N+]=[N-])c1cnc(OC(CCS(C)(=O)=O)C(F)(F)F)c2cnc(Cl)cc12
InChIInChI=1S/C16H17ClF3N5O3S/c1-15(2,24-25-21)11-8-23-14(10-7-22-13(17)6-9(10)11)28-12(16(18,19)20)4-5-29(3,26)27/h6-8,12H,4-5H2,1-3H3
InChIKeyUJOSHMUUMCNSOY-UHFFFAOYSA-N
MW451.86 g/mol
LogP4.57
Rot. Bonds7

About 4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)oxy-2,7-naphthyridine

4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)oxy-2,7-naphthyridine (PubChem CID 166483984) has the molecular formula C16H17ClF3N5O3S and a molecular weight of 451.86 g/mol. Its IUPAC name is 4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)oxy-2,7-naphthyridine.

Molecular Properties

Compound Name4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)oxy-2,7-naphthyridine
PubChem CID166483984
Molecular FormulaC16H17ClF3N5O3S
Molecular Weight451.86 g/mol
Exact Mass451.07
IUPAC Name4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)oxy-2,7-naphthyridine
SMILESCC(C)(N=[N+]=[N-])c1cnc(OC(CCS(C)(=O)=O)C(F)(F)F)c2cnc(Cl)cc12
InChIInChI=1S/C16H17ClF3N5O3S/c1-15(2,24-25-21)11-8-23-14(10-7-22-13(17)6-9(10)11)28-12(16(18,19)20)4-5-29(3,26)27/h6-8,12H,4-5H2,1-3H3
InChIKeyUJOSHMUUMCNSOY-UHFFFAOYSA-N
XLogP4.57
TPSA117.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.86
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoropropan-2-yloxy)-2,7-naphthyridine
CID 165380975
4-(2-azidopropan-2-yl)-6-chloro-1-[1-(methylsulfonylmethyl)cyclobutyl]oxy-2,7-naphthyridine
CID 175588952
4-[(2R)-2-azidobutan-2-yl]-6-chloro-1-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridine
CID 166483440
[(2R,4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]pentan-2-yl]-imino-methyl-oxo-λ6-sulfane
CID 166484081
4-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]butanoic acid
CID 165117429
[(4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]-2-methylpentan-2-yl]-imino-methyl-oxo-λ6-sulfane
CID 166483556
3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]-3-methylthietane 1,1-dioxide
CID 166484122
4-[(2S)-2-azidobutan-2-yl]-6-chloro-1-[(2S)-4-methylpentan-2-yl]oxy-2,7-naphthyridine
CID 175588985
[3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone
CID 165117838
4-(2-azidopropan-2-yl)-6-chloro-1-methylsulfanyl-2,7-naphthyridine
CID 169086425
4-(2-azidopropan-2-yl)-6-chloro-1-[(3S)-oxolan-3-yl]oxy-2,7-naphthyridine
CID 165381005
[3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 165117507

Frequently Asked Questions

What is the IUPAC name of 4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)oxy-2,7-naphthyridine?
The IUPAC name of 4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)oxy-2,7-naphthyridine (CID 166483984) is 4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)oxy-2,7-naphthyridine.
What is the SMILES notation for 4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)oxy-2,7-naphthyridine?
The canonical SMILES for 4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)oxy-2,7-naphthyridine is CC(C)(N=[N+]=[N-])c1cnc(OC(CCS(C)(=O)=O)C(F)(F)F)c2cnc(Cl)cc12.
What is the InChIKey of 4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)oxy-2,7-naphthyridine?
The InChIKey is UJOSHMUUMCNSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N5O3S/c1-15(2,24-25-21)11-8-23-14(10-7-22-13(17)6-9(10)11)28-12(16(18,19)20)4-5-29(3,26)27/h6-8,12H,4-5H2,1-3H3.
What are the key properties of 4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)oxy-2,7-naphthyridine?
4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)oxy-2,7-naphthyridine has a molecular weight of 451.86 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)oxy-2,7-naphthyridine is sourced from PubChem (CID 166483984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).