5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;ethyl 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 3-(2-methylpyrimidin-5-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate

C70H92F4N12O7 — CID 158349121

About 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;ethyl 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 3-(2-methylpyrimidin-5-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate

5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;ethyl 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 3-(2-methylpyrimidin-5-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate (PubChem CID 158349121) has the molecular formula C70H92F4N12O7 and a molecular weight of 1289.57 g/mol. Its IUPAC name is 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;ethyl 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 3-(2-methylpyrimidin-5-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate.

Molecular Properties

• Compound Name: 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;ethyl 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 3-(2-methylpyrimidin-5-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
• PubChem CID: 158349121
• Molecular Formula: C70H92F4N12O7
• Molecular Weight: 1289.57 g/mol
• Exact Mass: 1288.71
• IUPAC Name: 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;ethyl 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 3-(2-methylpyrimidin-5-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
• SMILES: CCOC(=O)CC(CC(=O)CCCCc1ccc2c(n1)NCCC2)c1cnc(C)nc1.CCOC(=O)CC(CC(F)(F)CCCCc1ccc2c(n1)NCCC2)c1cnc(C)nc1.Cc1ncc(C(CC(=O)O)CC(F)(F)CCCCc2ccc3c(n2)NCCC3)cn1
• InChI: InChI=1S/C24H32F2N4O2.C24H32N4O3.C22H28F2N4O2/c1-3-32-22(31)13-19(20-15-28-17(2)29-16-20)14-24(25,26)11-5-4-8-21-10-9-18-7-6-12-27-23(18)30-21;1-3-31-23(30)14-19(20-15-26-17(2)27-16-20)13-22(29)9-5-4-8-21-11-10-18-7-6-12-25-24(18)28-21;1-15-26-13-18(14-27-15)17(11-20(29)30)12-22(23,24)9-3-2-6-19-8-7-16-5-4-10-25-21(16)28-19/h9-10,15-16,19H,3-8,11-14H2,1-2H3,(H,27,30);10-11,15-16,19H,3-9,12-14H2,1-2H3,(H,25,28);7-8,13-14,17H,2-6,9-12H2,1H3,(H,25,28)(H,29,30)
• InChIKey: GSCGTMPQAUEVNO-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 259.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.57
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;ethyl 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 3-(2-methylpyrimidin-5-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?

The IUPAC name of 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;ethyl 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 3-(2-methylpyrimidin-5-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate (CID 158349121) is 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;ethyl 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 3-(2-methylpyrimidin-5-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate.

What is the SMILES notation for 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;ethyl 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 3-(2-methylpyrimidin-5-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?

The canonical SMILES for 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;ethyl 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 3-(2-methylpyrimidin-5-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate is CCOC(=O)CC(CC(=O)CCCCc1ccc2c(n1)NCCC2)c1cnc(C)nc1.CCOC(=O)CC(CC(F)(F)CCCCc1ccc2c(n1)NCCC2)c1cnc(C)nc1.Cc1ncc(C(CC(=O)O)CC(F)(F)CCCCc2ccc3c(n2)NCCC3)cn1.

What is the InChIKey of 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;ethyl 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 3-(2-methylpyrimidin-5-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?

The InChIKey is GSCGTMPQAUEVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N4O2.C24H32N4O3.C22H28F2N4O2/c1-3-32-22(31)13-19(20-15-28-17(2)29-16-20)14-24(25,26)11-5-4-8-21-10-9-18-7-6-12-27-23(18)30-21;1-3-31-23(30)14-19(20-15-26-17(2)27-16-20)13-22(29)9-5-4-8-21-11-10-18-7-6-12-25-24(18)28-21;1-15-26-13-18(14-27-15)17(11-20(29)30)12-22(23,24)9-3-2-6-19-8-7-16-5-4-10-25-21(16)28-19/h9-10,15-16,19H,3-8,11-14H2,1-2H3,(H,27,30);10-11,15-16,19H,3-9,12-14H2,1-2H3,(H,25,28);7-8,13-14,17H,2-6,9-12H2,1H3,(H,25,28)(H,29,30).

What are the key properties of 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;ethyl 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 3-(2-methylpyrimidin-5-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate?

5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;ethyl 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 3-(2-methylpyrimidin-5-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate has a molecular weight of 1289.57 g/mol, XLogP of 13.50, 32 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;ethyl 5,5-difluoro-3-(2-methylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate;ethyl 3-(2-methylpyrimidin-5-yl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate is sourced from PubChem (CID 158349121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).