2-[6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridin-4-yl]propan-2-amine

C16H19ClF3N3OS — CID 166483412

IUPAC2-[6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridin-4-yl]propan-2-amine
SMILESCSCCC(Oc1ncc(C(C)(C)N)c2cc(Cl)ncc12)C(F)(F)F
InChIInChI=1S/C16H19ClF3N3OS/c1-15(2,21)11-8-23-14(10-7-22-13(17)6-9(10)11)24-12(4-5-25-3)16(18,19)20/h6-8,12H,4-5,21H2,1-3H3
InChIKeyRPRNAGRYJXYULK-UHFFFAOYSA-N
MW393.86 g/mol
LogP4.54
Rot. Bonds6

About 2-[6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridin-4-yl]propan-2-amine

2-[6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridin-4-yl]propan-2-amine (PubChem CID 166483412) has the molecular formula C16H19ClF3N3OS and a molecular weight of 393.86 g/mol. Its IUPAC name is 2-[6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridin-4-yl]propan-2-amine.

Molecular Properties

Compound Name2-[6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridin-4-yl]propan-2-amine
PubChem CID166483412
Molecular FormulaC16H19ClF3N3OS
Molecular Weight393.86 g/mol
Exact Mass393.09
IUPAC Name2-[6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridin-4-yl]propan-2-amine
SMILESCSCCC(Oc1ncc(C(C)(C)N)c2cc(Cl)ncc12)C(F)(F)F
InChIInChI=1S/C16H19ClF3N3OS/c1-15(2,21)11-8-23-14(10-7-22-13(17)6-9(10)11)24-12(4-5-25-3)16(18,19)20/h6-8,12H,4-5,21H2,1-3H3
InChIKeyRPRNAGRYJXYULK-UHFFFAOYSA-N
XLogP4.54
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridin-4-yl]propan-2-amine?
The IUPAC name of 2-[6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridin-4-yl]propan-2-amine (CID 166483412) is 2-[6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridin-4-yl]propan-2-amine.
What is the SMILES notation for 2-[6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridin-4-yl]propan-2-amine?
The canonical SMILES for 2-[6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridin-4-yl]propan-2-amine is CSCCC(Oc1ncc(C(C)(C)N)c2cc(Cl)ncc12)C(F)(F)F.
What is the InChIKey of 2-[6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridin-4-yl]propan-2-amine?
The InChIKey is RPRNAGRYJXYULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3OS/c1-15(2,21)11-8-23-14(10-7-22-13(17)6-9(10)11)24-12(4-5-25-3)16(18,19)20/h6-8,12H,4-5,21H2,1-3H3.
What are the key properties of 2-[6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridin-4-yl]propan-2-amine?
2-[6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridin-4-yl]propan-2-amine has a molecular weight of 393.86 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-(1,1,1-trifluoro-4-methylsulfanylbutan-2-yl)oxy-2,7-naphthyridin-4-yl]propan-2-amine is sourced from PubChem (CID 166483412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).