4-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexoxy]-7-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-fluorobenzamide

C51H60FN9O6S — CID 172514022

About 4-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexoxy]-7-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-fluorobenzamide

4-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexoxy]-7-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-fluorobenzamide (PubChem CID 172514022) has the molecular formula C51H60FN9O6S and a molecular weight of 946.16 g/mol. Its IUPAC name is 4-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexoxy]-7-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexoxy]-7-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-fluorobenzamide
• PubChem CID: 172514022
• Molecular Formula: C51H60FN9O6S
• Molecular Weight: 946.16 g/mol
• Exact Mass: 945.44
• IUPAC Name: 4-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexoxy]-7-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-fluorobenzamide
• SMILES: CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCCCCOC4CC5(CCN(c6ccc(C(=O)NCc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)cc6F)CC5)C4)c3)cn2)CC1
• InChI: InChI=1S/C51H60FN9O6S/c1-50(53)15-19-60(20-16-50)43-30-55-46(31-54-43)68-38-7-5-6-36(26-38)57-44(62)8-3-2-4-23-67-37-27-51(28-37)17-21-59(22-18-51)41-12-10-34(25-40(41)52)47(64)56-29-33-9-11-39-35(24-33)32-61(49(39)66)42-13-14-45(63)58-48(42)65/h5-7,9-12,24-26,30-31,37,42H,2-4,8,13-23,27-29,32,53H2,1H3,(H,56,64)(H,57,62)(H,58,63,65)
• InChIKey: CYVBRJKUNBVJPZ-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 192.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.16
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexoxy]-7-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-fluorobenzamide?

The IUPAC name of 4-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexoxy]-7-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-fluorobenzamide (CID 172514022) is 4-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexoxy]-7-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-fluorobenzamide.

What is the SMILES notation for 4-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexoxy]-7-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-fluorobenzamide?

The canonical SMILES for 4-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexoxy]-7-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-fluorobenzamide is CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCCCCOC4CC5(CCN(c6ccc(C(=O)NCc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)cc6F)CC5)C4)c3)cn2)CC1.

What is the InChIKey of 4-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexoxy]-7-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-fluorobenzamide?

The InChIKey is CYVBRJKUNBVJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60FN9O6S/c1-50(53)15-19-60(20-16-50)43-30-55-46(31-54-43)68-38-7-5-6-36(26-38)57-44(62)8-3-2-4-23-67-37-27-51(28-37)17-21-59(22-18-51)41-12-10-34(25-40(41)52)47(64)56-29-33-9-11-39-35(24-33)32-61(49(39)66)42-13-14-45(63)58-48(42)65/h5-7,9-12,24-26,30-31,37,42H,2-4,8,13-23,27-29,32,53H2,1H3,(H,56,64)(H,57,62)(H,58,63,65).

What are the key properties of 4-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexoxy]-7-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-fluorobenzamide?

4-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexoxy]-7-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-fluorobenzamide has a molecular weight of 946.16 g/mol, XLogP of 6.74, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexoxy]-7-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 172514022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).