5-(prop-2-enoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid)

C24H24F9N3O7 — CID 155832693

About 5-(prop-2-enoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid)

5-(prop-2-enoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155832693) has the molecular formula C24H24F9N3O7 and a molecular weight of 637.45 g/mol. Its IUPAC name is 5-(prop-2-enoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-(prop-2-enoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155832693
• Molecular Formula: C24H24F9N3O7
• Molecular Weight: 637.45 g/mol
• Exact Mass: 637.15
• IUPAC Name: 5-(prop-2-enoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid)
• SMILES: C=CCOCc1cncc2c1CCN(Cc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H21N3O.3C2HF3O2/c1-2-8-22-14-17-11-20-10-16-13-21(7-5-18(16)17)12-15-4-3-6-19-9-15;3*3-2(4,5)1(6)7/h2-4,6,9-11H,1,5,7-8,12-14H2;3*(H,6,7)
• InChIKey: BRCNAHVVISNKDR-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 150.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.45
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(prop-2-enoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-(prop-2-enoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid) (CID 155832693) is 5-(prop-2-enoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-(prop-2-enoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-(prop-2-enoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid) is C=CCOCc1cncc2c1CCN(Cc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(prop-2-enoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is BRCNAHVVISNKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O.3C2HF3O2/c1-2-8-22-14-17-11-20-10-16-13-21(7-5-18(16)17)12-15-4-3-6-19-9-15;3*3-2(4,5)1(6)7/h2-4,6,9-11H,1,5,7-8,12-14H2;3*(H,6,7).

What are the key properties of 5-(prop-2-enoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid)?

5-(prop-2-enoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 637.45 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(prop-2-enoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).