3-fluoro-4-[(2S,5R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

C29H26F3N5O — CID 147432647

About 3-fluoro-4-[(2S,5R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

3-fluoro-4-[(2S,5R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 147432647) has the molecular formula C29H26F3N5O and a molecular weight of 517.56 g/mol. Its IUPAC name is 3-fluoro-4-[(2S,5R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

• Compound Name: 3-fluoro-4-[(2S,5R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• PubChem CID: 147432647
• Molecular Formula: C29H26F3N5O
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.21
• IUPAC Name: 3-fluoro-4-[(2S,5R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(c3ccc(F)cc3)c3cccc(F)c3)C[C@@H]1C)c(F)c(=O)n2C
• InChI: InChI=1S/C29H26F3N5O/c1-17-16-37(28-25(32)29(38)35(4)23-12-13-24(33-3)34-26(23)28)18(2)15-36(17)27(19-8-10-21(30)11-9-19)20-6-5-7-22(31)14-20/h5-14,17-18,27H,15-16H2,1-2,4H3/t17-,18+,27?/m1/s1
• InChIKey: DUQOHNPKBHZHBP-QIXCQHHOSA-N
• XLogP: 5.59
• TPSA: 45.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2S,5R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The IUPAC name of 3-fluoro-4-[(2S,5R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 147432647) is 3-fluoro-4-[(2S,5R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

What is the SMILES notation for 3-fluoro-4-[(2S,5R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The canonical SMILES for 3-fluoro-4-[(2S,5R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](C)N(C(c3ccc(F)cc3)c3cccc(F)c3)C[C@@H]1C)c(F)c(=O)n2C.

What is the InChIKey of 3-fluoro-4-[(2S,5R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

The InChIKey is DUQOHNPKBHZHBP-QIXCQHHOSA-N. The full InChI is InChI=1S/C29H26F3N5O/c1-17-16-37(28-25(32)29(38)35(4)23-12-13-24(33-3)34-26(23)28)18(2)15-36(17)27(19-8-10-21(30)11-9-19)20-6-5-7-22(31)14-20/h5-14,17-18,27H,15-16H2,1-2,4H3/t17-,18+,27?/m1/s1.

What are the key properties of 3-fluoro-4-[(2S,5R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?

3-fluoro-4-[(2S,5R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 517.56 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[(2S,5R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 147432647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).