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-[(3S)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C48H57FN8O8S — CID 168760387

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-[(3S)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[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-[(3S)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168760387) has the molecular formula C48H57FN8O8S and a molecular weight of 925.10 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-[(3S)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[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-[(3S)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168760387
• Molecular Formula: C48H57FN8O8S
• Molecular Weight: 925.10 g/mol
• Exact Mass: 924.40
• 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-[(3S)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CC(C)c1ccccc1[C@H]1COCCN1C1CC2(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/C48H57FN8O8S/c1-30(2)36-6-4-5-7-37(36)42-29-64-19-18-56(42)33-23-48(24-33)14-16-55(17-15-48)32-8-9-38(43(20-32)65-34-21-39-40(49)28-53-44(39)51-26-34)46(58)54-66(62,63)35-22-41(57(60)61)45(52-27-35)50-25-31-10-12-47(3,59)13-11-31/h4-9,20-22,26-28,30-31,33,42,59H,10-19,23-25,29H2,1-3H3,(H,50,52)(H,51,53)(H,54,58)/t31?,42-,47?/m1/s1
• InChIKey: IBTBQKVKMZRLKX-AQJUGZIQSA-N
• XLogP: 8.22
• TPSA: 205.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.10
LogP ≤ 5	8.22
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-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(3S)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[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-[(3S)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 168760387) 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-[(3S)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[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-[(3S)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[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-[(3S)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is CC(C)c1ccccc1[C@H]1COCCN1C1CC2(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-[(3S)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is IBTBQKVKMZRLKX-AQJUGZIQSA-N. The full InChI is InChI=1S/C48H57FN8O8S/c1-30(2)36-6-4-5-7-37(36)42-29-64-19-18-56(42)33-23-48(24-33)14-16-55(17-15-48)32-8-9-38(43(20-32)65-34-21-39-40(49)28-53-44(39)51-26-34)46(58)54-66(62,63)35-22-41(57(60)61)45(52-27-35)50-25-31-10-12-47(3,59)13-11-31/h4-9,20-22,26-28,30-31,33,42,59H,10-19,23-25,29H2,1-3H3,(H,50,52)(H,51,53)(H,54,58)/t31?,42-,47?/m1/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-[(3S)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[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-[(3S)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 925.10 g/mol, XLogP of 8.22, 13 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-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(3S)-3-(2-propan-2-ylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 168760387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).