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

C55H63FN8O8S — CID 163322038

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

2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide (PubChem CID 163322038) has the molecular formula C55H63FN8O8S and a molecular weight of 1015.22 g/mol. Its IUPAC name is 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide
• PubChem CID: 163322038
• Molecular Formula: C55H63FN8O8S
• Molecular Weight: 1015.22 g/mol
• Exact Mass: 1014.45
• IUPAC Name: 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide
• SMILES: COc1ccc(CN2CCN(C3CC4(C3)CN(c3ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCC(C)(O)CC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]cc(F)c6c5)c3)C4)[C@H](c3ccccc3C(C)C)C2)cc1
• InChI: InChI=1S/C55H63FN8O8S/c1-35(2)43-7-5-6-8-44(43)50-32-61(31-37-9-12-40(71-4)13-10-37)21-22-63(50)39-26-55(27-39)33-62(34-55)38-11-15-45(51(23-38)72-41-24-46-47(56)30-59-52(46)58-29-41)53(65)60-73(69,70)42-14-16-48(49(25-42)64(67)68)57-28-36-17-19-54(3,66)20-18-36/h5-16,23-25,29-30,35-36,39,50,57,66H,17-22,26-28,31-34H2,1-4H3,(H,58,59)(H,60,65)/t36?,50-,54?/m0/s1
• InChIKey: DDYYYKLOAZDKFR-ASPJDRGKSA-N
• XLogP: 9.53
• TPSA: 195.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.22
LogP ≤ 5	9.53
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 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide?

The IUPAC name of 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide (CID 163322038) is 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide.

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

The canonical SMILES for 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide is COc1ccc(CN2CCN(C3CC4(C3)CN(c3ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCC(C)(O)CC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]cc(F)c6c5)c3)C4)[C@H](c3ccccc3C(C)C)C2)cc1.

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

The InChIKey is DDYYYKLOAZDKFR-ASPJDRGKSA-N. The full InChI is InChI=1S/C55H63FN8O8S/c1-35(2)43-7-5-6-8-44(43)50-32-61(31-37-9-12-40(71-4)13-10-37)21-22-63(50)39-26-55(27-39)33-62(34-55)38-11-15-45(51(23-38)72-41-24-46-47(56)30-59-52(46)58-29-41)53(65)60-73(69,70)42-14-16-48(49(25-42)64(67)68)57-28-36-17-19-54(3,66)20-18-36/h5-16,23-25,29-30,35-36,39,50,57,66H,17-22,26-28,31-34H2,1-4H3,(H,58,59)(H,60,65)/t36?,50-,54?/m0/s1.

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

2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide has a molecular weight of 1015.22 g/mol, XLogP of 9.53, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[6-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide is sourced from PubChem (CID 163322038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).