4-[(4-fluorophenyl)-[(2R,5S)-2-(2-hydroxyethyl)-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-5-methylpiperazin-1-yl]methyl]benzonitrile

C31H29FN6O2 — CID 153472576

About 4-[(4-fluorophenyl)-[(2R,5S)-2-(2-hydroxyethyl)-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-5-methylpiperazin-1-yl]methyl]benzonitrile

4-[(4-fluorophenyl)-[(2R,5S)-2-(2-hydroxyethyl)-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-5-methylpiperazin-1-yl]methyl]benzonitrile (PubChem CID 153472576) has the molecular formula C31H29FN6O2 and a molecular weight of 536.61 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)-[(2R,5S)-2-(2-hydroxyethyl)-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-5-methylpiperazin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(4-fluorophenyl)-[(2R,5S)-2-(2-hydroxyethyl)-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-5-methylpiperazin-1-yl]methyl]benzonitrile
• PubChem CID: 153472576
• Molecular Formula: C31H29FN6O2
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.23
• IUPAC Name: 4-[(4-fluorophenyl)-[(2R,5S)-2-(2-hydroxyethyl)-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-5-methylpiperazin-1-yl]methyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](CCO)N(C(c3ccc(F)cc3)c3ccc(C#N)cc3)C[C@@H]1C)cc(=O)n2C
• InChI: InChI=1S/C31H29FN6O2/c1-20-18-38(31(23-8-10-24(32)11-9-23)22-6-4-21(17-33)5-7-22)25(14-15-39)19-37(20)27-16-29(40)36(3)26-12-13-28(34-2)35-30(26)27/h4-13,16,20,25,31,39H,14-15,18-19H2,1,3H3/t20-,25+,31?/m0/s1
• InChIKey: QWEWPELPJXAQSN-YDCDGIOASA-N
• XLogP: 4.55
• TPSA: 89.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
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-[(4-fluorophenyl)-[(2R,5S)-2-(2-hydroxyethyl)-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-5-methylpiperazin-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[(4-fluorophenyl)-[(2R,5S)-2-(2-hydroxyethyl)-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-5-methylpiperazin-1-yl]methyl]benzonitrile (CID 153472576) is 4-[(4-fluorophenyl)-[(2R,5S)-2-(2-hydroxyethyl)-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-5-methylpiperazin-1-yl]methyl]benzonitrile.

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

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

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

The InChIKey is QWEWPELPJXAQSN-YDCDGIOASA-N. The full InChI is InChI=1S/C31H29FN6O2/c1-20-18-38(31(23-8-10-24(32)11-9-23)22-6-4-21(17-33)5-7-22)25(14-15-39)19-37(20)27-16-29(40)36(3)26-12-13-28(34-2)35-30(26)27/h4-13,16,20,25,31,39H,14-15,18-19H2,1,3H3/t20-,25+,31?/m0/s1.

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

4-[(4-fluorophenyl)-[(2R,5S)-2-(2-hydroxyethyl)-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-5-methylpiperazin-1-yl]methyl]benzonitrile has a molecular weight of 536.61 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-fluorophenyl)-[(2R,5S)-2-(2-hydroxyethyl)-4-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-5-methylpiperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 153472576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).