2-[(7-ethylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)

C19H27F6N3O7S — CID 118746576

About 2-[(7-ethylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)

2-[(7-ethylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746576) has the molecular formula C19H27F6N3O7S and a molecular weight of 555.49 g/mol. Its IUPAC name is 2-[(7-ethylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(7-ethylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746576
• Molecular Formula: C19H27F6N3O7S
• Molecular Weight: 555.49 g/mol
• Exact Mass: 555.15
• IUPAC Name: 2-[(7-ethylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCS(=O)(=O)N1CCc2c(COCCN(C)C)cncc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H25N3O3S.2C2HF3O2/c1-4-22(19,20)18-6-5-15-13(11-18)9-16-10-14(15)12-21-8-7-17(2)3;2*3-2(4,5)1(6)7/h9-10H,4-8,11-12H2,1-3H3;2*(H,6,7)
• InChIKey: VLRBOMNMUOOJCB-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 137.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.49
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7-ethylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(7-ethylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (CID 118746576) is 2-[(7-ethylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(7-ethylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(7-ethylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is CCS(=O)(=O)N1CCc2c(COCCN(C)C)cncc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(7-ethylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VLRBOMNMUOOJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S.2C2HF3O2/c1-4-22(19,20)18-6-5-15-13(11-18)9-16-10-14(15)12-21-8-7-17(2)3;2*3-2(4,5)1(6)7/h9-10H,4-8,11-12H2,1-3H3;2*(H,6,7).

What are the key properties of 2-[(7-ethylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

2-[(7-ethylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 555.49 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-ethylsulfonyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).