3-fluoro-N-[3-hydroxy-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[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

C47H55FN6O6S — CID 167047494

About 3-fluoro-N-[3-hydroxy-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[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

3-fluoro-N-[3-hydroxy-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[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 167047494) has the molecular formula C47H55FN6O6S and a molecular weight of 851.06 g/mol. Its IUPAC name is 3-fluoro-N-[3-hydroxy-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[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: 3-fluoro-N-[3-hydroxy-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[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: 167047494
• Molecular Formula: C47H55FN6O6S
• Molecular Weight: 851.06 g/mol
• Exact Mass: 850.39
• IUPAC Name: 3-fluoro-N-[3-hydroxy-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[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)c1ccccc1C1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c(O)c4)c(Oc4cnc5[nH]ccc5c4)c3F)CC2)C1
• InChI: InChI=1S/C47H55FN6O6S/c1-30(2)36-6-3-4-7-37(36)40-8-5-19-54(40)33-26-47(27-33)16-20-53(21-17-47)41-12-10-38(44(43(41)48)60-34-24-32-13-18-49-45(32)51-29-34)46(56)52-61(57,58)35-9-11-39(42(55)25-35)50-28-31-14-22-59-23-15-31/h3-4,6-7,9-13,18,24-25,29-31,33,40,50,55H,5,8,14-17,19-23,26-28H2,1-2H3,(H,49,51)(H,52,56)
• InChIKey: GRNKSOHYROXZHA-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 149.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.06
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-hydroxy-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[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 3-fluoro-N-[3-hydroxy-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[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 167047494) is 3-fluoro-N-[3-hydroxy-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[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 3-fluoro-N-[3-hydroxy-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[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 3-fluoro-N-[3-hydroxy-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[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)c1ccccc1C1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c(O)c4)c(Oc4cnc5[nH]ccc5c4)c3F)CC2)C1.

What is the InChIKey of 3-fluoro-N-[3-hydroxy-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[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 GRNKSOHYROXZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55FN6O6S/c1-30(2)36-6-3-4-7-37(36)40-8-5-19-54(40)33-26-47(27-33)16-20-53(21-17-47)41-12-10-38(44(43(41)48)60-34-24-32-13-18-49-45(32)51-29-34)46(56)52-61(57,58)35-9-11-39(42(55)25-35)50-28-31-14-22-59-23-15-31/h3-4,6-7,9-13,18,24-25,29-31,33,40,50,55H,5,8,14-17,19-23,26-28H2,1-2H3,(H,49,51)(H,52,56).

What are the key properties of 3-fluoro-N-[3-hydroxy-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[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?

3-fluoro-N-[3-hydroxy-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[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 851.06 g/mol, XLogP of 8.87, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[3-hydroxy-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[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 167047494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).