4-[(2S,5R)-4-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C29H26FN7O — CID 149342885

About 4-[(2S,5R)-4-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

4-[(2S,5R)-4-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 149342885) has the molecular formula C29H26FN7O and a molecular weight of 507.57 g/mol. Its IUPAC name is 4-[(2S,5R)-4-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(2S,5R)-4-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• PubChem CID: 149342885
• Molecular Formula: C29H26FN7O
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.22
• IUPAC Name: 4-[(2S,5R)-4-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(c3ccc(F)cc3)c3ccccn3)C[C@@H]1C)c(C#N)c(=O)n2C
• InChI: InChI=1S/C29H26FN7O/c1-18-17-37(28-22(15-31)29(38)35(4)24-12-13-25(32-3)34-26(24)28)19(2)16-36(18)27(23-7-5-6-14-33-23)20-8-10-21(30)11-9-20/h5-14,18-19,27H,16-17H2,1-2,4H3/t18-,19+,27?/m1/s1
• InChIKey: YENBYQYIOMUVMK-ZEOWUOGYSA-N
• XLogP: 4.58
• TPSA: 82.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	4.58
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,5R)-4-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The IUPAC name of 4-[(2S,5R)-4-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 149342885) is 4-[(2S,5R)-4-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

What is the SMILES notation for 4-[(2S,5R)-4-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The canonical SMILES for 4-[(2S,5R)-4-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(c3ccc(F)cc3)c3ccccn3)C[C@@H]1C)c(C#N)c(=O)n2C.

What is the InChIKey of 4-[(2S,5R)-4-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The InChIKey is YENBYQYIOMUVMK-ZEOWUOGYSA-N. The full InChI is InChI=1S/C29H26FN7O/c1-18-17-37(28-22(15-31)29(38)35(4)24-12-13-25(32-3)34-26(24)28)19(2)16-36(18)27(23-7-5-6-14-33-23)20-8-10-21(30)11-9-20/h5-14,18-19,27H,16-17H2,1-2,4H3/t18-,19+,27?/m1/s1.

What are the key properties of 4-[(2S,5R)-4-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

4-[(2S,5R)-4-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 507.57 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-4-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 149342885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).