3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;bis(2,2,2-trifluoroacetic acid)

C26H31F6N3O7 — CID 87989833

About 3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;bis(2,2,2-trifluoroacetic acid)

3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87989833) has the molecular formula C26H31F6N3O7 and a molecular weight of 611.54 g/mol. Its IUPAC name is 3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87989833
• Molecular Formula: C26H31F6N3O7
• Molecular Weight: 611.54 g/mol
• Exact Mass: 611.21
• IUPAC Name: 3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C22H29N3O3.2C2HF3O2/c26-20-12-10-18(15-24-20)17(14-21(27)28)6-3-1-2-4-8-19-11-9-16-7-5-13-23-22(16)25-19;2*3-2(4,5)1(6)7/h9-12,15,17H,1-8,13-14H2,(H,23,25)(H,24,26)(H,27,28);2*(H,6,7)
• InChIKey: ZROVTZQITXYNSC-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 169.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.54
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 87989833) is 3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1ccc(=O)[nH]c1.

What is the InChIKey of 3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZROVTZQITXYNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3.2C2HF3O2/c26-20-12-10-18(15-24-20)17(14-21(27)28)6-3-1-2-4-8-19-11-9-16-7-5-13-23-22(16)25-19;2*3-2(4,5)1(6)7/h9-12,15,17H,1-8,13-14H2,(H,23,25)(H,24,26)(H,27,28);2*(H,6,7).

What are the key properties of 3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;bis(2,2,2-trifluoroacetic acid)?

3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 611.54 g/mol, XLogP of 5.15, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87989833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).