5-fluoro-N-[4-[(3-methylazetidin-3-yl)methylamino]-3-nitrophenyl]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

C46H53FN8O6S — CID 163272605

About 5-fluoro-N-[4-[(3-methylazetidin-3-yl)methylamino]-3-nitrophenyl]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

5-fluoro-N-[4-[(3-methylazetidin-3-yl)methylamino]-3-nitrophenyl]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 163272605) has the molecular formula C46H53FN8O6S and a molecular weight of 865.05 g/mol. Its IUPAC name is 5-fluoro-N-[4-[(3-methylazetidin-3-yl)methylamino]-3-nitrophenyl]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: 5-fluoro-N-[4-[(3-methylazetidin-3-yl)methylamino]-3-nitrophenyl]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: 163272605
• Molecular Formula: C46H53FN8O6S
• Molecular Weight: 865.05 g/mol
• Exact Mass: 864.38
• IUPAC Name: 5-fluoro-N-[4-[(3-methylazetidin-3-yl)methylamino]-3-nitrophenyl]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(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4ccc(NCC5(C)CNC5)c([N+](=O)[O-])c4)cc3F)CC2)C1
• InChI: InChI=1S/C46H53FN8O6S/c1-29(2)34-7-4-5-8-35(34)39-9-6-16-54(39)31-23-46(24-31)13-17-53(18-14-46)40-22-42(61-32-19-30-12-15-49-43(30)50-25-32)36(21-37(40)47)44(56)52-62(59,60)33-10-11-38(41(20-33)55(57)58)51-28-45(3)26-48-27-45/h4-5,7-8,10-12,15,19-22,25,29,31,39,48,51H,6,9,13-14,16-18,23-24,26-28H2,1-3H3,(H,49,50)(H,52,56)/t39-/m0/s1
• InChIKey: YWZZYWKKMNGLPU-KDXMTYKHSA-N
• XLogP: 8.25
• TPSA: 174.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.05
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 5-fluoro-N-[4-[(3-methylazetidin-3-yl)methylamino]-3-nitrophenyl]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 5-fluoro-N-[4-[(3-methylazetidin-3-yl)methylamino]-3-nitrophenyl]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 163272605) is 5-fluoro-N-[4-[(3-methylazetidin-3-yl)methylamino]-3-nitrophenyl]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 5-fluoro-N-[4-[(3-methylazetidin-3-yl)methylamino]-3-nitrophenyl]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 5-fluoro-N-[4-[(3-methylazetidin-3-yl)methylamino]-3-nitrophenyl]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(c3cc(Oc4cnc5[nH]ccc5c4)c(C(=O)NS(=O)(=O)c4ccc(NCC5(C)CNC5)c([N+](=O)[O-])c4)cc3F)CC2)C1.

What is the InChIKey of 5-fluoro-N-[4-[(3-methylazetidin-3-yl)methylamino]-3-nitrophenyl]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 YWZZYWKKMNGLPU-KDXMTYKHSA-N. The full InChI is InChI=1S/C46H53FN8O6S/c1-29(2)34-7-4-5-8-35(34)39-9-6-16-54(39)31-23-46(24-31)13-17-53(18-14-46)40-22-42(61-32-19-30-12-15-49-43(30)50-25-32)36(21-37(40)47)44(56)52-62(59,60)33-10-11-38(41(20-33)55(57)58)51-28-45(3)26-48-27-45/h4-5,7-8,10-12,15,19-22,25,29,31,39,48,51H,6,9,13-14,16-18,23-24,26-28H2,1-3H3,(H,49,50)(H,52,56)/t39-/m0/s1.

What are the key properties of 5-fluoro-N-[4-[(3-methylazetidin-3-yl)methylamino]-3-nitrophenyl]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?

5-fluoro-N-[4-[(3-methylazetidin-3-yl)methylamino]-3-nitrophenyl]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 865.05 g/mol, XLogP of 8.25, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[4-[(3-methylazetidin-3-yl)methylamino]-3-nitrophenyl]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 163272605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).