6-[4-[[4-[[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-7-fluoro-5-formylnaphthalen-1-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-5-methoxypyridine-3-carbonitrile

C36H34F2N6O4 — CID 174367592

About 6-[4-[[4-[[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-7-fluoro-5-formylnaphthalen-1-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-5-methoxypyridine-3-carbonitrile

6-[4-[[4-[[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-7-fluoro-5-formylnaphthalen-1-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-5-methoxypyridine-3-carbonitrile (PubChem CID 174367592) has the molecular formula C36H34F2N6O4 and a molecular weight of 652.70 g/mol. Its IUPAC name is 6-[4-[[4-[[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-7-fluoro-5-formylnaphthalen-1-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-5-methoxypyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[[4-[[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-7-fluoro-5-formylnaphthalen-1-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-5-methoxypyridine-3-carbonitrile
• PubChem CID: 174367592
• Molecular Formula: C36H34F2N6O4
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.26
• IUPAC Name: 6-[4-[[4-[[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-7-fluoro-5-formylnaphthalen-1-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-5-methoxypyridine-3-carbonitrile
• SMILES: COc1cc(C#N)cnc1N1CCN(Cc2ccc(Cc3ccc(N(C)C4CCC(=O)NC4=O)c4c(C=O)cc(F)cc34)c(F)c2)CC1
• InChI: InChI=1S/C36H34F2N6O4/c1-42(31-7-8-33(46)41-36(31)47)30-6-5-24(28-17-27(37)16-26(21-45)34(28)30)15-25-4-3-22(13-29(25)38)20-43-9-11-44(12-10-43)35-32(48-2)14-23(18-39)19-40-35/h3-6,13-14,16-17,19,21,31H,7-12,15,20H2,1-2H3,(H,41,46,47)
• InChIKey: SSGPIBZBVDLOCN-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 118.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.70
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-7-fluoro-5-formylnaphthalen-1-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-5-methoxypyridine-3-carbonitrile?

The IUPAC name of 6-[4-[[4-[[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-7-fluoro-5-formylnaphthalen-1-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-5-methoxypyridine-3-carbonitrile (CID 174367592) is 6-[4-[[4-[[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-7-fluoro-5-formylnaphthalen-1-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-5-methoxypyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[[4-[[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-7-fluoro-5-formylnaphthalen-1-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-5-methoxypyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[[4-[[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-7-fluoro-5-formylnaphthalen-1-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-5-methoxypyridine-3-carbonitrile is COc1cc(C#N)cnc1N1CCN(Cc2ccc(Cc3ccc(N(C)C4CCC(=O)NC4=O)c4c(C=O)cc(F)cc34)c(F)c2)CC1.

What is the InChIKey of 6-[4-[[4-[[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-7-fluoro-5-formylnaphthalen-1-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-5-methoxypyridine-3-carbonitrile?

The InChIKey is SSGPIBZBVDLOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2N6O4/c1-42(31-7-8-33(46)41-36(31)47)30-6-5-24(28-17-27(37)16-26(21-45)34(28)30)15-25-4-3-22(13-29(25)38)20-43-9-11-44(12-10-43)35-32(48-2)14-23(18-39)19-40-35/h3-6,13-14,16-17,19,21,31H,7-12,15,20H2,1-2H3,(H,41,46,47).

What are the key properties of 6-[4-[[4-[[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-7-fluoro-5-formylnaphthalen-1-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-5-methoxypyridine-3-carbonitrile?

6-[4-[[4-[[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-7-fluoro-5-formylnaphthalen-1-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-5-methoxypyridine-3-carbonitrile has a molecular weight of 652.70 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[[4-[(2,6-dioxopiperidin-3-yl)-methylamino]-7-fluoro-5-formylnaphthalen-1-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-5-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 174367592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).