N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C48H58N8O7S — CID 168761127

About N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 168761127) has the molecular formula C48H58N8O7S and a molecular weight of 891.11 g/mol. Its IUPAC name is N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 168761127
• Molecular Formula: C48H58N8O7S
• Molecular Weight: 891.11 g/mol
• Exact Mass: 890.41
• IUPAC Name: N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])n4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
• InChI: InChI=1S/C48H58N8O7S/c1-31(2)37-7-4-5-8-38(37)41-9-6-22-55(41)35-27-48(28-35)19-23-54(24-20-48)34-10-11-39(42(26-34)63-36-25-33-16-21-49-44(33)51-30-36)46(57)53-64(61,62)43-13-12-40(45(52-43)56(59)60)50-29-32-14-17-47(3,58)18-15-32/h4-5,7-8,10-13,16,21,25-26,30-32,35,41,50,58H,6,9,14-15,17-20,22-24,27-29H2,1-3H3,(H,49,51)(H,53,57)/t32?,41-,47?/m0/s1
• InChIKey: WVCIAVJBAICQIR-ZRAPEXMUSA-N
• XLogP: 8.84
• TPSA: 195.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.11
LogP ≤ 5	8.84
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 N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 168761127) is N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

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

The canonical SMILES for N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])n4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1.

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

The InChIKey is WVCIAVJBAICQIR-ZRAPEXMUSA-N. The full InChI is InChI=1S/C48H58N8O7S/c1-31(2)37-7-4-5-8-38(37)41-9-6-22-55(41)35-27-48(28-35)19-23-54(24-20-48)34-10-11-39(42(26-34)63-36-25-33-16-21-49-44(33)51-30-36)46(57)53-64(61,62)43-13-12-40(45(52-43)56(59)60)50-29-32-14-17-47(3,58)18-15-32/h4-5,7-8,10-13,16,21,25-26,30-32,35,41,50,58H,6,9,14-15,17-20,22-24,27-29H2,1-3H3,(H,49,51)(H,53,57)/t32?,41-,47?/m0/s1.

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

N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 891.11 g/mol, XLogP of 8.84, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(4-hydroxy-4-methylcyclohexyl)methylamino]-6-nitro-2-pyridinyl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 168761127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).