2-[[3-fluoro-6-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide

C52H64FN7O9S — CID 168760617

About 2-[[3-fluoro-6-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide

2-[[3-fluoro-6-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168760617) has the molecular formula C52H64FN7O9S and a molecular weight of 982.19 g/mol. Its IUPAC name is 2-[[3-fluoro-6-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[[3-fluoro-6-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168760617
• Molecular Formula: C52H64FN7O9S
• Molecular Weight: 982.19 g/mol
• Exact Mass: 981.45
• IUPAC Name: 2-[[3-fluoro-6-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• SMILES: COCCOc1nc2[nH]cc(F)c2cc1Oc1cc(N2CCC3(CC2)CN([C@H]2CCC[C@H]2c2ccccc2C(C)C)C3)ccc1C(=O)NS(=O)(=O)c1ccc(NCC2CCC(C)(O)CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C52H64FN7O9S/c1-33(2)37-8-5-6-9-38(37)39-10-7-11-44(39)59-31-52(32-59)20-22-58(23-21-52)35-12-14-40(46(26-35)69-47-28-41-42(53)30-55-48(41)56-50(47)68-25-24-67-4)49(61)57-70(65,66)36-13-15-43(45(27-36)60(63)64)54-29-34-16-18-51(3,62)19-17-34/h5-6,8-9,12-15,26-28,30,33-34,39,44,54,62H,7,10-11,16-25,29,31-32H2,1-4H3,(H,55,56)(H,57,61)/t34?,39-,44-,51?/m0/s1
• InChIKey: OZPBDJCNJGIIDW-QPHYHGDASA-N
• XLogP: 9.26
• TPSA: 201.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.19
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[[3-fluoro-6-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (CID 168760617) is 2-[[3-fluoro-6-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 2-[[3-fluoro-6-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-[[3-fluoro-6-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is COCCOc1nc2[nH]cc(F)c2cc1Oc1cc(N2CCC3(CC2)CN([C@H]2CCC[C@H]2c2ccccc2C(C)C)C3)ccc1C(=O)NS(=O)(=O)c1ccc(NCC2CCC(C)(O)CC2)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[[3-fluoro-6-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is OZPBDJCNJGIIDW-QPHYHGDASA-N. The full InChI is InChI=1S/C52H64FN7O9S/c1-33(2)37-8-5-6-9-38(37)39-10-7-11-44(39)59-31-52(32-59)20-22-58(23-21-52)35-12-14-40(46(26-35)69-47-28-41-42(53)30-55-48(41)56-50(47)68-25-24-67-4)49(61)57-70(65,66)36-13-15-43(45(27-36)60(63)64)54-29-34-16-18-51(3,62)19-17-34/h5-6,8-9,12-15,26-28,30,33-34,39,44,54,62H,7,10-11,16-25,29,31-32H2,1-4H3,(H,55,56)(H,57,61)/t34?,39-,44-,51?/m0/s1.

What are the key properties of 2-[[3-fluoro-6-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

2-[[3-fluoro-6-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 982.19 g/mol, XLogP of 9.26, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-fluoro-6-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 168760617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).