4-[(2S,5R)-4-[(2-ethoxy-4-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

C31H31F2N5O2 — CID 147031397

About 4-[(2S,5R)-4-[(2-ethoxy-4-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

4-[(2S,5R)-4-[(2-ethoxy-4-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 147031397) has the molecular formula C31H31F2N5O2 and a molecular weight of 543.62 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[(2-ethoxy-4-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5R)-4-[(2-ethoxy-4-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• PubChem CID: 147031397
• Molecular Formula: C31H31F2N5O2
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.24
• IUPAC Name: 4-[(2S,5R)-4-[(2-ethoxy-4-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(c3ccc(F)cc3)c3ccc(F)cc3OCC)C[C@@H]1C)cc(=O)n2C
• InChI: InChI=1S/C31H31F2N5O2/c1-6-40-27-15-23(33)11-12-24(27)31(21-7-9-22(32)10-8-21)38-18-19(2)37(17-20(38)3)26-16-29(39)36(5)25-13-14-28(34-4)35-30(25)26/h7-16,19-20,31H,6,17-18H2,1-3,5H3/t19-,20+,31?/m0/s1
• InChIKey: AXRCPVQAPYMWML-LVQXAQMUSA-N
• XLogP: 5.85
• TPSA: 54.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-4-[(2-ethoxy-4-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The IUPAC name of 4-[(2S,5R)-4-[(2-ethoxy-4-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 147031397) is 4-[(2S,5R)-4-[(2-ethoxy-4-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

What is the SMILES notation for 4-[(2S,5R)-4-[(2-ethoxy-4-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The canonical SMILES for 4-[(2S,5R)-4-[(2-ethoxy-4-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(c3ccc(F)cc3)c3ccc(F)cc3OCC)C[C@@H]1C)cc(=O)n2C.

What is the InChIKey of 4-[(2S,5R)-4-[(2-ethoxy-4-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The InChIKey is AXRCPVQAPYMWML-LVQXAQMUSA-N. The full InChI is InChI=1S/C31H31F2N5O2/c1-6-40-27-15-23(33)11-12-24(27)31(21-7-9-22(32)10-8-21)38-18-19(2)37(17-20(38)3)26-16-29(39)36(5)25-13-14-28(34-4)35-30(25)26/h7-16,19-20,31H,6,17-18H2,1-3,5H3/t19-,20+,31?/m0/s1.

What are the key properties of 4-[(2S,5R)-4-[(2-ethoxy-4-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

4-[(2S,5R)-4-[(2-ethoxy-4-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 543.62 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-4-[(2-ethoxy-4-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 147031397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).