2-[(3-fluoro-6-methoxy-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

C51H61FN10O8S — CID 177108473

About 2-[(3-fluoro-6-methoxy-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-[(3-fluoro-6-methoxy-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 177108473) has the molecular formula C51H61FN10O8S and a molecular weight of 993.18 g/mol. Its IUPAC name is 2-[(3-fluoro-6-methoxy-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-[(3-fluoro-6-methoxy-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: 177108473
• Molecular Formula: C51H61FN10O8S
• Molecular Weight: 993.18 g/mol
• Exact Mass: 992.44
• IUPAC Name: 2-[(3-fluoro-6-methoxy-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]c6nc5OC)c4)CC3)C2)[C@H](c2ccccc2C(C)C)C1
• InChI: InChI=1S/C51H61FN10O8S/c1-32(2)37-8-6-7-9-38(37)43-30-59(31-53-4)20-21-61(43)35-25-51(26-35)16-18-60(19-17-51)34-10-11-39(44(22-34)70-45-24-40-41(52)29-56-46(40)57-49(45)69-5)48(63)58-71(67,68)36-23-42(62(65)66)47(55-28-36)54-27-33-12-14-50(3,64)15-13-33/h6-11,22-24,28-29,32-33,35,43,64H,12-21,25-27,30-31H2,1-3,5H3,(H,54,55)(H,56,57)(H,58,63)/t33?,43-,50?/m0/s1
• InChIKey: QVLBEZHUPXMSKI-RTPSPAAVSA-N
• XLogP: 8.39
• TPSA: 212.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.18
LogP ≤ 5	8.39
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-[(3-fluoro-6-methoxy-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-[(3-fluoro-6-methoxy-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 177108473) is 2-[(3-fluoro-6-methoxy-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-[(3-fluoro-6-methoxy-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-[(3-fluoro-6-methoxy-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]c6nc5OC)c4)CC3)C2)[C@H](c2ccccc2C(C)C)C1.

What is the InChIKey of 2-[(3-fluoro-6-methoxy-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 QVLBEZHUPXMSKI-RTPSPAAVSA-N. The full InChI is InChI=1S/C51H61FN10O8S/c1-32(2)37-8-6-7-9-38(37)43-30-59(31-53-4)20-21-61(43)35-25-51(26-35)16-18-60(19-17-51)34-10-11-39(44(22-34)70-45-24-40-41(52)29-56-46(40)57-49(45)69-5)48(63)58-71(67,68)36-23-42(62(65)66)47(55-28-36)54-27-33-12-14-50(3,64)15-13-33/h6-11,22-24,28-29,32-33,35,43,64H,12-21,25-27,30-31H2,1-3,5H3,(H,54,55)(H,56,57)(H,58,63)/t33?,43-,50?/m0/s1.

What are the key properties of 2-[(3-fluoro-6-methoxy-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-[(3-fluoro-6-methoxy-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 993.18 g/mol, XLogP of 8.39, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-fluoro-6-methoxy-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 177108473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).