8-[(2R,5R)-4-[(4-cyanophenyl)-(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C30H27FN6O2 — CID 146466141

About 8-[(2R,5R)-4-[(4-cyanophenyl)-(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2R,5R)-4-[(4-cyanophenyl)-(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146466141) has the molecular formula C30H27FN6O2 and a molecular weight of 522.58 g/mol. Its IUPAC name is 8-[(2R,5R)-4-[(4-cyanophenyl)-(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[(2R,5R)-4-[(4-cyanophenyl)-(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• PubChem CID: 146466141
• Molecular Formula: C30H27FN6O2
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.22
• IUPAC Name: 8-[(2R,5R)-4-[(4-cyanophenyl)-(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• SMILES: C[C@@H]1CN(C(c2ccc(F)cc2)c2ccc(C#N)cc2)[C@@H](CO)CN1c1cc(=O)n(C)c2ccc(C#N)nc12
• InChI: InChI=1S/C30H27FN6O2/c1-19-16-37(30(22-7-9-23(31)10-8-22)21-5-3-20(14-32)4-6-21)25(18-38)17-36(19)27-13-28(39)35(2)26-12-11-24(15-33)34-29(26)27/h3-13,19,25,30,38H,16-18H2,1-2H3/t19-,25-,30?/m1/s1
• InChIKey: QZHUQYOFKJWIEU-IEUQXXOBSA-N
• XLogP: 3.48
• TPSA: 109.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[(2R,5R)-4-[(4-cyanophenyl)-(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The IUPAC name of 8-[(2R,5R)-4-[(4-cyanophenyl)-(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146466141) is 8-[(2R,5R)-4-[(4-cyanophenyl)-(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

What is the SMILES notation for 8-[(2R,5R)-4-[(4-cyanophenyl)-(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The canonical SMILES for 8-[(2R,5R)-4-[(4-cyanophenyl)-(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is C[C@@H]1CN(C(c2ccc(F)cc2)c2ccc(C#N)cc2)[C@@H](CO)CN1c1cc(=O)n(C)c2ccc(C#N)nc12.

What is the InChIKey of 8-[(2R,5R)-4-[(4-cyanophenyl)-(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The InChIKey is QZHUQYOFKJWIEU-IEUQXXOBSA-N. The full InChI is InChI=1S/C30H27FN6O2/c1-19-16-37(30(22-7-9-23(31)10-8-22)21-5-3-20(14-32)4-6-21)25(18-38)17-36(19)27-13-28(39)35(2)26-12-11-24(15-33)34-29(26)27/h3-13,19,25,30,38H,16-18H2,1-2H3/t19-,25-,30?/m1/s1.

What are the key properties of 8-[(2R,5R)-4-[(4-cyanophenyl)-(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

8-[(2R,5R)-4-[(4-cyanophenyl)-(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 522.58 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2R,5R)-4-[(4-cyanophenyl)-(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146466141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).