8-[(2S)-4-[(4-fluorophenyl)-[6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C28H24F4N6O — CID 170044658

About 8-[(2S)-4-[(4-fluorophenyl)-[6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S)-4-[(4-fluorophenyl)-[6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 170044658) has the molecular formula C28H24F4N6O and a molecular weight of 536.53 g/mol. Its IUPAC name is 8-[(2S)-4-[(4-fluorophenyl)-[6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[(2S)-4-[(4-fluorophenyl)-[6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• PubChem CID: 170044658
• Molecular Formula: C28H24F4N6O
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.19
• IUPAC Name: 8-[(2S)-4-[(4-fluorophenyl)-[6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• SMILES: C[C@H]1CN(C(c2ccc(F)cc2)c2cccc(C(F)(F)F)n2)CCN1c1cc(=O)n(C)c2ccc(C#N)nc12
• InChI: InChI=1S/C28H24F4N6O/c1-17-16-37(12-13-38(17)23-14-25(39)36(2)22-11-10-20(15-33)34-26(22)23)27(18-6-8-19(29)9-7-18)21-4-3-5-24(35-21)28(30,31)32/h3-11,14,17,27H,12-13,16H2,1-2H3/t17-,27?/m0/s1
• InChIKey: PDCMFAHLXCSSDL-OIGLVOGNSA-N
• XLogP: 4.66
• TPSA: 78.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-[(2S)-4-[(4-fluorophenyl)-[6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 170044658) is 8-[(2S)-4-[(4-fluorophenyl)-[6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

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

The canonical SMILES for 8-[(2S)-4-[(4-fluorophenyl)-[6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is C[C@H]1CN(C(c2ccc(F)cc2)c2cccc(C(F)(F)F)n2)CCN1c1cc(=O)n(C)c2ccc(C#N)nc12.

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

The InChIKey is PDCMFAHLXCSSDL-OIGLVOGNSA-N. The full InChI is InChI=1S/C28H24F4N6O/c1-17-16-37(12-13-38(17)23-14-25(39)36(2)22-11-10-20(15-33)34-26(22)23)27(18-6-8-19(29)9-7-18)21-4-3-5-24(35-21)28(30,31)32/h3-11,14,17,27H,12-13,16H2,1-2H3/t17-,27?/m0/s1.

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

8-[(2S)-4-[(4-fluorophenyl)-[6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 536.53 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-4-[(4-fluorophenyl)-[6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 170044658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).