2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-(isocyanomethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C52H63FN10O8S — CID 177108439

About 2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-(isocyanomethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-(isocyanomethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 177108439) has the molecular formula C52H63FN10O8S and a molecular weight of 1007.20 g/mol. Its IUPAC name is 2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-(isocyanomethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-(isocyanomethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 177108439
• Molecular Formula: C52H63FN10O8S
• Molecular Weight: 1007.20 g/mol
• Exact Mass: 1006.45
• IUPAC Name: 2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-(isocyanomethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: [C-]#[N+]CN1CCN(C2CC3(CCN(c4ccc(C(=O)NS(=O)(=O)c5cnc(NCC6CCC(C)(O)CC6)c([N+](=O)[O-])c5)c(Oc5cc6c(F)c[nH]c6nc5OCC)c4)CC3)C2)[C@H](c2ccccc2C(C)C)C1
• InChI: InChI=1S/C52H63FN10O8S/c1-6-70-50-46(25-41-42(53)30-57-47(41)58-50)71-45-23-35(11-12-40(45)49(64)59-72(68,69)37-24-43(63(66)67)48(56-29-37)55-28-34-13-15-51(4,65)16-14-34)61-19-17-52(18-20-61)26-36(27-52)62-22-21-60(32-54-5)31-44(62)39-10-8-7-9-38(39)33(2)3/h7-12,23-25,29-30,33-34,36,44,65H,6,13-22,26-28,31-32H2,1-4H3,(H,55,56)(H,57,58)(H,59,64)/t34?,44-,51?/m0/s1
• InChIKey: NDZLYOHGVCKUNV-MSRVPNFOSA-N
• XLogP: 8.78
• TPSA: 212.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.20
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-(isocyanomethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-(isocyanomethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 177108439) is 2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-(isocyanomethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-(isocyanomethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-(isocyanomethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is [C-]#[N+]CN1CCN(C2CC3(CCN(c4ccc(C(=O)NS(=O)(=O)c5cnc(NCC6CCC(C)(O)CC6)c([N+](=O)[O-])c5)c(Oc5cc6c(F)c[nH]c6nc5OCC)c4)CC3)C2)[C@H](c2ccccc2C(C)C)C1.

What is the InChIKey of 2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-(isocyanomethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is NDZLYOHGVCKUNV-MSRVPNFOSA-N. The full InChI is InChI=1S/C52H63FN10O8S/c1-6-70-50-46(25-41-42(53)30-57-47(41)58-50)71-45-23-35(11-12-40(45)49(64)59-72(68,69)37-24-43(63(66)67)48(56-29-37)55-28-34-13-15-51(4,65)16-14-34)61-19-17-52(18-20-61)26-36(27-52)62-22-21-60(32-54-5)31-44(62)39-10-8-7-9-38(39)33(2)3/h7-12,23-25,29-30,33-34,36,44,65H,6,13-22,26-28,31-32H2,1-4H3,(H,55,56)(H,57,58)(H,59,64)/t34?,44-,51?/m0/s1.

What are the key properties of 2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-(isocyanomethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-(isocyanomethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 1007.20 g/mol, XLogP of 8.78, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-4-(isocyanomethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 177108439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).