cyclopent-3-en-1-yl-[5-(pyridin-4-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C25H25F6N3O6 — CID 118746408

About cyclopent-3-en-1-yl-[5-(pyridin-4-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)

cyclopent-3-en-1-yl-[5-(pyridin-4-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746408) has the molecular formula C25H25F6N3O6 and a molecular weight of 577.48 g/mol. Its IUPAC name is cyclopent-3-en-1-yl-[5-(pyridin-4-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: cyclopent-3-en-1-yl-[5-(pyridin-4-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746408
• Molecular Formula: C25H25F6N3O6
• Molecular Weight: 577.48 g/mol
• Exact Mass: 577.16
• IUPAC Name: cyclopent-3-en-1-yl-[5-(pyridin-4-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(C1CC=CC1)N1CCc2c(COCc3ccncc3)cncc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H23N3O2.2C2HF3O2/c25-21(17-3-1-2-4-17)24-10-7-20-18(13-24)11-23-12-19(20)15-26-14-16-5-8-22-9-6-16;2*3-2(4,5)1(6)7/h1-2,5-6,8-9,11-12,17H,3-4,7,10,13-15H2;2*(H,6,7)
• InChIKey: RBOVANPNKGRDOD-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 129.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.48
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopent-3-en-1-yl-[5-(pyridin-4-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of cyclopent-3-en-1-yl-[5-(pyridin-4-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 118746408) is cyclopent-3-en-1-yl-[5-(pyridin-4-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for cyclopent-3-en-1-yl-[5-(pyridin-4-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for cyclopent-3-en-1-yl-[5-(pyridin-4-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) is O=C(C1CC=CC1)N1CCc2c(COCc3ccncc3)cncc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of cyclopent-3-en-1-yl-[5-(pyridin-4-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RBOVANPNKGRDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2.2C2HF3O2/c25-21(17-3-1-2-4-17)24-10-7-20-18(13-24)11-23-12-19(20)15-26-14-16-5-8-22-9-6-16;2*3-2(4,5)1(6)7/h1-2,5-6,8-9,11-12,17H,3-4,7,10,13-15H2;2*(H,6,7).

What are the key properties of cyclopent-3-en-1-yl-[5-(pyridin-4-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

cyclopent-3-en-1-yl-[5-(pyridin-4-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopent-3-en-1-yl-[5-(pyridin-4-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).