N-[[6-[(4-cyanooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-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

C47H53N9O7S — CID 175898900

About N-[[6-[(4-cyanooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-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-[[6-[(4-cyanooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-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 175898900) has the molecular formula C47H53N9O7S and a molecular weight of 888.06 g/mol. Its IUPAC name is N-[[6-[(4-cyanooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-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-[[6-[(4-cyanooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-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: 175898900
• Molecular Formula: C47H53N9O7S
• Molecular Weight: 888.06 g/mol
• Exact Mass: 887.38
• IUPAC Name: N-[[6-[(4-cyanooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-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)c4cnc(NCC5(C#N)CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
• InChI: InChI=1S/C47H53N9O7S/c1-31(2)37-6-3-4-7-38(37)40-8-5-17-55(40)34-25-46(26-34)12-18-54(19-13-46)33-9-10-39(42(23-33)63-35-22-32-11-16-49-43(32)50-27-35)45(57)53-64(60,61)36-24-41(56(58)59)44(51-28-36)52-30-47(29-48)14-20-62-21-15-47/h3-4,6-7,9-11,16,22-24,27-28,31,34,40H,5,8,12-15,17-21,25-26,30H2,1-2H3,(H,49,50)(H,51,52)(H,53,57)/t40-/m1/s1
• InChIKey: WHFKCXGMPLDBRZ-RRHRGVEJSA-N
• XLogP: 8.22
• TPSA: 208.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.06
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	3
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 N-[[6-[(4-cyanooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-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-[[6-[(4-cyanooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-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 175898900) is N-[[6-[(4-cyanooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-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-[[6-[(4-cyanooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-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-[[6-[(4-cyanooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-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)c4cnc(NCC5(C#N)CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1.

What is the InChIKey of N-[[6-[(4-cyanooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-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 WHFKCXGMPLDBRZ-RRHRGVEJSA-N. The full InChI is InChI=1S/C47H53N9O7S/c1-31(2)37-6-3-4-7-38(37)40-8-5-17-55(40)34-25-46(26-34)12-18-54(19-13-46)33-9-10-39(42(23-33)63-35-22-32-11-16-49-43(32)50-27-35)45(57)53-64(60,61)36-24-41(56(58)59)44(51-28-36)52-30-47(29-48)14-20-62-21-15-47/h3-4,6-7,9-11,16,22-24,27-28,31,34,40H,5,8,12-15,17-21,25-26,30H2,1-2H3,(H,49,50)(H,51,52)(H,53,57)/t40-/m1/s1.

What are the key properties of N-[[6-[(4-cyanooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-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-[[6-[(4-cyanooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-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 888.06 g/mol, XLogP of 8.22, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[(4-cyanooxan-4-yl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(2R)-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 175898900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).