(3R)-5,5-difluoro-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-quinolin-3-ylnonanoic acid

C27H31F2N3O2 — CID 69370714

About (3R)-5,5-difluoro-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-quinolin-3-ylnonanoic acid

(3R)-5,5-difluoro-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-quinolin-3-ylnonanoic acid (PubChem CID 69370714) has the molecular formula C27H31F2N3O2 and a molecular weight of 467.56 g/mol. Its IUPAC name is (3R)-5,5-difluoro-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-quinolin-3-ylnonanoic acid.

Molecular Properties

• Compound Name: (3R)-5,5-difluoro-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-quinolin-3-ylnonanoic acid
• PubChem CID: 69370714
• Molecular Formula: C27H31F2N3O2
• Molecular Weight: 467.56 g/mol
• Exact Mass: 467.24
• IUPAC Name: (3R)-5,5-difluoro-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-quinolin-3-ylnonanoic acid
• SMILES: Cc1cc2c(nc1CCCCC(F)(F)C[C@@H](CC(=O)O)c1cnc3ccccc3c1)NCCC2
• InChI: InChI=1S/C27H31F2N3O2/c1-18-13-20-8-6-12-30-26(20)32-23(18)9-4-5-11-27(28,29)16-21(15-25(33)34)22-14-19-7-2-3-10-24(19)31-17-22/h2-3,7,10,13-14,17,21H,4-6,8-9,11-12,15-16H2,1H3,(H,30,32)(H,33,34)/t21-/m1/s1
• InChIKey: DCBSCLNLSJZKMD-OAQYLSRUSA-N
• XLogP: 6.29
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-5,5-difluoro-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-quinolin-3-ylnonanoic acid?

The IUPAC name of (3R)-5,5-difluoro-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-quinolin-3-ylnonanoic acid (CID 69370714) is (3R)-5,5-difluoro-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-quinolin-3-ylnonanoic acid.

What is the SMILES notation for (3R)-5,5-difluoro-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-quinolin-3-ylnonanoic acid?

The canonical SMILES for (3R)-5,5-difluoro-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-quinolin-3-ylnonanoic acid is Cc1cc2c(nc1CCCCC(F)(F)C[C@@H](CC(=O)O)c1cnc3ccccc3c1)NCCC2.

What is the InChIKey of (3R)-5,5-difluoro-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-quinolin-3-ylnonanoic acid?

The InChIKey is DCBSCLNLSJZKMD-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H31F2N3O2/c1-18-13-20-8-6-12-30-26(20)32-23(18)9-4-5-11-27(28,29)16-21(15-25(33)34)22-14-19-7-2-3-10-24(19)31-17-22/h2-3,7,10,13-14,17,21H,4-6,8-9,11-12,15-16H2,1H3,(H,30,32)(H,33,34)/t21-/m1/s1.

What are the key properties of (3R)-5,5-difluoro-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-quinolin-3-ylnonanoic acid?

(3R)-5,5-difluoro-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-quinolin-3-ylnonanoic acid has a molecular weight of 467.56 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5,5-difluoro-9-(3-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-quinolin-3-ylnonanoic acid is sourced from PubChem (CID 69370714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).