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-methoxybenzoyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide

C55H61FN8O9S — CID 168755347

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-methoxybenzoyl)-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-methoxybenzoyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide (PubChem CID 168755347) has the molecular formula C55H61FN8O9S and a molecular weight of 1029.20 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-methoxybenzoyl)-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-methoxybenzoyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide
• PubChem CID: 168755347
• Molecular Formula: C55H61FN8O9S
• Molecular Weight: 1029.20 g/mol
• Exact Mass: 1028.43
• 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-methoxybenzoyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide
• SMILES: COc1ccc(C(=O)N2CCN(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/C55H61FN8O9S/c1-34(2)42-7-5-6-8-43(42)49-31-61(53(66)36-9-12-39(72-4)13-10-36)21-22-63(49)38-26-55(27-38)32-62(33-55)37-11-15-44(50(23-37)73-40-24-45-46(56)30-59-51(45)58-29-40)52(65)60-74(70,71)41-14-16-47(48(25-41)64(68)69)57-28-35-17-19-54(3,67)20-18-35/h5-16,23-25,29-30,34-35,38,49,57,67H,17-22,26-28,31-33H2,1-4H3,(H,58,59)(H,60,65)/t35?,49-,54?/m0/s1
• InChIKey: MSUXUGGWBSMIOD-SHKBAOPMSA-N
• XLogP: 9.17
• TPSA: 212.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.20
LogP ≤ 5	9.17
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-methoxybenzoyl)-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-methoxybenzoyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide (CID 168755347) 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-methoxybenzoyl)-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-methoxybenzoyl)-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-methoxybenzoyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide is COc1ccc(C(=O)N2CCN(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-methoxybenzoyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide?

The InChIKey is MSUXUGGWBSMIOD-SHKBAOPMSA-N. The full InChI is InChI=1S/C55H61FN8O9S/c1-34(2)42-7-5-6-8-43(42)49-31-61(53(66)36-9-12-39(72-4)13-10-36)21-22-63(49)38-26-55(27-38)32-62(33-55)37-11-15-44(50(23-37)73-40-24-45-46(56)30-59-51(45)58-29-40)52(65)60-74(70,71)41-14-16-47(48(25-41)64(68)69)57-28-35-17-19-54(3,67)20-18-35/h5-16,23-25,29-30,34-35,38,49,57,67H,17-22,26-28,31-33H2,1-4H3,(H,58,59)(H,60,65)/t35?,49-,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-methoxybenzoyl)-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-methoxybenzoyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide has a molecular weight of 1029.20 g/mol, XLogP of 9.17, 15 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-methoxybenzoyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide is sourced from PubChem (CID 168755347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).