4-[[(2S,5S)-5-ethyl-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2-(methoxymethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile

C32H31FN6O2 — CID 153472291

About 4-[[(2S,5S)-5-ethyl-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2-(methoxymethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile

4-[[(2S,5S)-5-ethyl-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2-(methoxymethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile (PubChem CID 153472291) has the molecular formula C32H31FN6O2 and a molecular weight of 550.64 g/mol. Its IUPAC name is 4-[[(2S,5S)-5-ethyl-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2-(methoxymethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[(2S,5S)-5-ethyl-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2-(methoxymethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile
• PubChem CID: 153472291
• Molecular Formula: C32H31FN6O2
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.25
• IUPAC Name: 4-[[(2S,5S)-5-ethyl-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2-(methoxymethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](COC)N(C(c3ccc(F)cc3)c3ccc(C#N)cc3)C[C@@H]1CC)cc(=O)n2C
• InChI: InChI=1S/C32H31FN6O2/c1-5-25-18-39(32(23-10-12-24(33)13-11-23)22-8-6-21(17-34)7-9-22)26(20-41-4)19-38(25)28-16-30(40)37(3)27-14-15-29(35-2)36-31(27)28/h6-16,25-26,32H,5,18-20H2,1,3-4H3/t25-,26-,32?/m0/s1
• InChIKey: COBULGLSEKHTNK-URFMBUMFSA-N
• XLogP: 5.20
• TPSA: 78.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5S)-5-ethyl-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2-(methoxymethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile?

The IUPAC name of 4-[[(2S,5S)-5-ethyl-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2-(methoxymethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile (CID 153472291) is 4-[[(2S,5S)-5-ethyl-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2-(methoxymethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile.

What is the SMILES notation for 4-[[(2S,5S)-5-ethyl-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2-(methoxymethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile?

The canonical SMILES for 4-[[(2S,5S)-5-ethyl-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2-(methoxymethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](COC)N(C(c3ccc(F)cc3)c3ccc(C#N)cc3)C[C@@H]1CC)cc(=O)n2C.

What is the InChIKey of 4-[[(2S,5S)-5-ethyl-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2-(methoxymethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile?

The InChIKey is COBULGLSEKHTNK-URFMBUMFSA-N. The full InChI is InChI=1S/C32H31FN6O2/c1-5-25-18-39(32(23-10-12-24(33)13-11-23)22-8-6-21(17-34)7-9-22)26(20-41-4)19-38(25)28-16-30(40)37(3)27-14-15-29(35-2)36-31(27)28/h6-16,25-26,32H,5,18-20H2,1,3-4H3/t25-,26-,32?/m0/s1.

What are the key properties of 4-[[(2S,5S)-5-ethyl-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2-(methoxymethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile?

4-[[(2S,5S)-5-ethyl-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2-(methoxymethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile has a molecular weight of 550.64 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,5S)-5-ethyl-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2-(methoxymethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]benzonitrile is sourced from PubChem (CID 153472291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).