8-[(2S,5R)-4-[(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

C28H27FN8O — CID 146466574

About 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

8-[(2S,5R)-4-[(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 146466574) has the molecular formula C28H27FN8O and a molecular weight of 510.58 g/mol. Its IUPAC name is 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

• Compound Name: 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
• PubChem CID: 146466574
• Molecular Formula: C28H27FN8O
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.23
• IUPAC Name: 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
• SMILES: C[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1cncn1C
• InChI: InChI=1S/C28H27FN8O/c1-17-15-37(27-22(12-31)28(38)35(4)23-10-9-21(11-30)33-25(23)27)18(2)14-36(17)26(24-13-32-16-34(24)3)19-5-7-20(29)8-6-19/h5-10,13,16-18,26H,14-15H2,1-4H3/t17-,18+,26?/m1/s1
• InChIKey: CTRXQFXFOLBYIH-JPDPOCBJSA-N
• XLogP: 3.24
• TPSA: 106.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

The IUPAC name of 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 146466574) is 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

What is the SMILES notation for 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

The canonical SMILES for 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is C[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1cncn1C.

What is the InChIKey of 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

The InChIKey is CTRXQFXFOLBYIH-JPDPOCBJSA-N. The full InChI is InChI=1S/C28H27FN8O/c1-17-15-37(27-22(12-31)28(38)35(4)23-10-9-21(11-30)33-25(23)27)18(2)14-36(17)26(24-13-32-16-34(24)3)19-5-7-20(29)8-6-19/h5-10,13,16-18,26H,14-15H2,1-4H3/t17-,18+,26?/m1/s1.

What are the key properties of 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

8-[(2S,5R)-4-[(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 510.58 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S,5R)-4-[(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 146466574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).