8-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-bromo-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C28H24BrF2N5O — CID 146466089

About 8-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-bromo-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-bromo-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146466089) has the molecular formula C28H24BrF2N5O and a molecular weight of 564.43 g/mol. Its IUPAC name is 8-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-bromo-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-bromo-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• PubChem CID: 146466089
• Molecular Formula: C28H24BrF2N5O
• Molecular Weight: 564.43 g/mol
• Exact Mass: 563.11
• IUPAC Name: 8-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-bromo-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• SMILES: CC1CN(c2c(Br)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C28H24BrF2N5O/c1-17-16-35(27-24(29)28(37)34(2)23-12-11-22(15-32)33-25(23)27)13-14-36(17)26(18-3-7-20(30)8-4-18)19-5-9-21(31)10-6-19/h3-12,17,26H,13-14,16H2,1-2H3
• InChIKey: VZBKGXDAZUJQBC-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 65.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.43
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-bromo-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The IUPAC name of 8-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-bromo-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146466089) is 8-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-bromo-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

What is the SMILES notation for 8-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-bromo-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The canonical SMILES for 8-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-bromo-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC1CN(c2c(Br)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of 8-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-bromo-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The InChIKey is VZBKGXDAZUJQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrF2N5O/c1-17-16-35(27-24(29)28(37)34(2)23-12-11-22(15-32)33-25(23)27)13-14-36(17)26(18-3-7-20(30)8-4-18)19-5-9-21(31)10-6-19/h3-12,17,26H,13-14,16H2,1-2H3.

What are the key properties of 8-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-bromo-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

8-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-bromo-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 564.43 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-bromo-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146466089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).