4-[6-[(2R)-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide

C58H67FN8O8S — CID 168755574

About 4-[6-[(2R)-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide

4-[6-[(2R)-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 168755574) has the molecular formula C58H67FN8O8S and a molecular weight of 1055.29 g/mol. Its IUPAC name is 4-[6-[(2R)-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[6-[(2R)-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 168755574
• Molecular Formula: C58H67FN8O8S
• Molecular Weight: 1055.29 g/mol
• Exact Mass: 1054.48
• IUPAC Name: 4-[6-[(2R)-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CC(C)c1ccccc1[C@@H]1CN(Cc2ccc3c(c2)OCC3(C)C)CCN1C1CC2(C1)CN(c1ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCC(C)(O)CC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]cc(F)c4c3)c1)C2
• InChI: InChI=1S/C58H67FN8O8S/c1-36(2)43-8-6-7-9-44(43)51-32-64(31-38-10-14-47-53(22-38)74-35-56(47,3)4)20-21-66(51)40-26-58(27-40)33-65(34-58)39-11-13-45(52(23-39)75-41-24-46-48(59)30-62-54(46)61-29-41)55(68)63-76(72,73)42-12-15-49(50(25-42)67(70)71)60-28-37-16-18-57(5,69)19-17-37/h6-15,22-25,29-30,36-37,40,51,60,69H,16-21,26-28,31-35H2,1-5H3,(H,61,62)(H,63,68)/t37?,51-,57?/m0/s1
• InChIKey: OKGQWAXYZGFKCS-FJSDXLLPSA-N
• XLogP: 10.20
• TPSA: 195.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.29
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2R)-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[6-[(2R)-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide (CID 168755574) is 4-[6-[(2R)-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[6-[(2R)-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[6-[(2R)-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide is CC(C)c1ccccc1[C@@H]1CN(Cc2ccc3c(c2)OCC3(C)C)CCN1C1CC2(C1)CN(c1ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCC(C)(O)CC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]cc(F)c4c3)c1)C2.

What is the InChIKey of 4-[6-[(2R)-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is OKGQWAXYZGFKCS-FJSDXLLPSA-N. The full InChI is InChI=1S/C58H67FN8O8S/c1-36(2)43-8-6-7-9-44(43)51-32-64(31-38-10-14-47-53(22-38)74-35-56(47,3)4)20-21-66(51)40-26-58(27-40)33-65(34-58)39-11-13-45(52(23-39)75-41-24-46-48(59)30-62-54(46)61-29-41)55(68)63-76(72,73)42-12-15-49(50(25-42)67(70)71)60-28-37-16-18-57(5,69)19-17-37/h6-15,22-25,29-30,36-37,40,51,60,69H,16-21,26-28,31-35H2,1-5H3,(H,61,62)(H,63,68)/t37?,51-,57?/m0/s1.

What are the key properties of 4-[6-[(2R)-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

4-[6-[(2R)-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 1055.29 g/mol, XLogP of 10.20, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(2R)-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 168755574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).