2-[(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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide

C48H57FN8O7S — CID 168760970

About 2-[(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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide

2-[(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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168760970) has the molecular formula C48H57FN8O7S and a molecular weight of 909.10 g/mol. Its IUPAC name is 2-[(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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168760970
• Molecular Formula: C48H57FN8O7S
• Molecular Weight: 909.10 g/mol
• Exact Mass: 908.41
• IUPAC Name: 2-[(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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1CCC[C@@H]1N1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]cc(F)c5c4)c3)CC2)C1
• InChI: InChI=1S/C48H57FN8O7S/c1-30(2)35-7-4-5-8-36(35)37-9-6-10-41(37)56-28-48(29-56)17-19-55(20-18-48)32-11-12-38(43(21-32)64-33-22-39-40(49)27-53-44(39)51-25-33)46(58)54-65(62,63)34-23-42(57(60)61)45(52-26-34)50-24-31-13-15-47(3,59)16-14-31/h4-5,7-8,11-12,21-23,25-27,30-31,37,41,59H,6,9-10,13-20,24,28-29H2,1-3H3,(H,50,52)(H,51,53)(H,54,58)/t31?,37-,41-,47?/m0/s1
• InChIKey: PWTXXTQJFMGRNS-UREKZSEYSA-N
• XLogP: 8.63
• TPSA: 195.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.10
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]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-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (CID 168760970) is 2-[(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-[(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-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]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-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is CC(C)c1ccccc1[C@@H]1CCC[C@@H]1N1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]cc(F)c5c4)c3)CC2)C1.

What is the InChIKey of 2-[(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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is PWTXXTQJFMGRNS-UREKZSEYSA-N. The full InChI is InChI=1S/C48H57FN8O7S/c1-30(2)35-7-4-5-8-36(35)37-9-6-10-41(37)56-28-48(29-56)17-19-55(20-18-48)32-11-12-38(43(21-32)64-33-22-39-40(49)27-53-44(39)51-25-33)46(58)54-65(62,63)34-23-42(57(60)61)45(52-26-34)50-24-31-13-15-47(3,59)16-14-31/h4-5,7-8,11-12,21-23,25-27,30-31,37,41,59H,6,9-10,13-20,24,28-29H2,1-3H3,(H,50,52)(H,51,53)(H,54,58)/t31?,37-,41-,47?/m0/s1.

What are the key properties of 2-[(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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

2-[(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-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 909.10 g/mol, XLogP of 8.63, 13 rotatable bonds, 4 hydrogen bond donors, and 12 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-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]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 168760970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).