8-[(2S,5R)-5-ethyl-4-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C25H25F4N5O2 — CID 146530601

About 8-[(2S,5R)-5-ethyl-4-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S,5R)-5-ethyl-4-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146530601) has the molecular formula C25H25F4N5O2 and a molecular weight of 503.50 g/mol. Its IUPAC name is 8-[(2S,5R)-5-ethyl-4-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[(2S,5R)-5-ethyl-4-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• PubChem CID: 146530601
• Molecular Formula: C25H25F4N5O2
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.19
• IUPAC Name: 8-[(2S,5R)-5-ethyl-4-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
• SMILES: CC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1Cc1ccc(OC(F)(F)F)cc1F
• InChI: InChI=1S/C25H25F4N5O2/c1-4-18-14-34(22-10-23(35)32(3)21-8-6-17(11-30)31-24(21)22)15(2)12-33(18)13-16-5-7-19(9-20(16)26)36-25(27,28)29/h5-10,15,18H,4,12-14H2,1-3H3/t15-,18+/m0/s1
• InChIKey: QKKFEGOOSUEPSG-MAUKXSAKSA-N
• XLogP: 4.33
• TPSA: 74.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-5-ethyl-4-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The IUPAC name of 8-[(2S,5R)-5-ethyl-4-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146530601) is 8-[(2S,5R)-5-ethyl-4-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

What is the SMILES notation for 8-[(2S,5R)-5-ethyl-4-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The canonical SMILES for 8-[(2S,5R)-5-ethyl-4-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1Cc1ccc(OC(F)(F)F)cc1F.

What is the InChIKey of 8-[(2S,5R)-5-ethyl-4-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

The InChIKey is QKKFEGOOSUEPSG-MAUKXSAKSA-N. The full InChI is InChI=1S/C25H25F4N5O2/c1-4-18-14-34(22-10-23(35)32(3)21-8-6-17(11-30)31-24(21)22)15(2)12-33(18)13-16-5-7-19(9-20(16)26)36-25(27,28)29/h5-10,15,18H,4,12-14H2,1-3H3/t15-,18+/m0/s1.

What are the key properties of 8-[(2S,5R)-5-ethyl-4-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?

8-[(2S,5R)-5-ethyl-4-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 503.50 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S,5R)-5-ethyl-4-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146530601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).