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

C16H17ClF3N5OS — CID 166483822

IUPAC4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridine
SMILESCSCCC(Oc1ncc(C(C)(C)N=[N+]=[N-])c2cc(Cl)ncc12)C(F)(F)F
InChIInChI=1S/C16H17ClF3N5OS/c1-15(2,24-25-21)11-8-23-14(10-7-22-13(17)6-9(10)11)26-12(4-5-27-3)16(18,19)20/h6-8,12H,4-5H2,1-3H3
InChIKeyWHJHBQCWFHAYHV-UHFFFAOYSA-N
MW419.86 g/mol
LogP5.89
Rot. Bonds7

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

4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridine (PubChem CID 166483822) has the molecular formula C16H17ClF3N5OS and a molecular weight of 419.86 g/mol. Its IUPAC name is 4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridine.

Molecular Properties

Compound Name4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridine
PubChem CID166483822
Molecular FormulaC16H17ClF3N5OS
Molecular Weight419.86 g/mol
Exact Mass419.08
IUPAC Name4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridine
SMILESCSCCC(Oc1ncc(C(C)(C)N=[N+]=[N-])c2cc(Cl)ncc12)C(F)(F)F
InChIInChI=1S/C16H17ClF3N5OS/c1-15(2,24-25-21)11-8-23-14(10-7-22-13(17)6-9(10)11)26-12(4-5-27-3)16(18,19)20/h6-8,12H,4-5H2,1-3H3
InChIKeyWHJHBQCWFHAYHV-UHFFFAOYSA-N
XLogP5.89
TPSA83.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.86
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridine?
The IUPAC name of 4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridine (CID 166483822) is 4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-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-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridine?
The canonical SMILES for 4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridine is CSCCC(Oc1ncc(C(C)(C)N=[N+]=[N-])c2cc(Cl)ncc12)C(F)(F)F.
What is the InChIKey of 4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridine?
The InChIKey is WHJHBQCWFHAYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N5OS/c1-15(2,24-25-21)11-8-23-14(10-7-22-13(17)6-9(10)11)26-12(4-5-27-3)16(18,19)20/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-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridine?
4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridine has a molecular weight of 419.86 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridine is sourced from PubChem (CID 166483822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).