5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2R)-4-[(3-methoxy-4-methylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C56H63F3N8O8S — CID 175680306

About 5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2R)-4-[(3-methoxy-4-methylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2R)-4-[(3-methoxy-4-methylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 175680306) has the molecular formula C56H63F3N8O8S and a molecular weight of 1065.23 g/mol. Its IUPAC name is 5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2R)-4-[(3-methoxy-4-methylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2R)-4-[(3-methoxy-4-methylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 175680306
• Molecular Formula: C56H63F3N8O8S
• Molecular Weight: 1065.23 g/mol
• Exact Mass: 1064.44
• IUPAC Name: 5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2R)-4-[(3-methoxy-4-methylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: COc1cc(CN2CCN(C3CC4(CCN(c5cc(Oc6cnc7[nH]cc(F)c7c6)c(C(=O)NS(=O)(=O)c6ccc(NCC7(F)CCOCC7)c([N+](=O)[O-])c6)cc5F)CC4)C3)[C@H](c3ccccc3C(C)C)C2)ccc1C
• InChI: InChI=1S/C56H63F3N8O8S/c1-35(2)41-7-5-6-8-42(41)50-33-64(32-37-10-9-36(3)51(23-37)73-4)19-20-66(50)38-28-55(29-38)13-17-65(18-14-55)48-27-52(75-39-24-43-46(58)31-61-53(43)60-30-39)44(26-45(48)57)54(68)63-76(71,72)40-11-12-47(49(25-40)67(69)70)62-34-56(59)15-21-74-22-16-56/h5-12,23-27,30-31,35,38,50,62H,13-22,28-29,32-34H2,1-4H3,(H,60,61)(H,63,68)/t50-/m0/s1
• InChIKey: LEAUOMSEGOIQIL-DPDRHGIRSA-N
• XLogP: 10.34
• TPSA: 184.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.23
LogP ≤ 5	10.34
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 5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2R)-4-[(3-methoxy-4-methylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2R)-4-[(3-methoxy-4-methylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 175680306) is 5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2R)-4-[(3-methoxy-4-methylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2R)-4-[(3-methoxy-4-methylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2R)-4-[(3-methoxy-4-methylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is COc1cc(CN2CCN(C3CC4(CCN(c5cc(Oc6cnc7[nH]cc(F)c7c6)c(C(=O)NS(=O)(=O)c6ccc(NCC7(F)CCOCC7)c([N+](=O)[O-])c6)cc5F)CC4)C3)[C@H](c3ccccc3C(C)C)C2)ccc1C.

What is the InChIKey of 5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2R)-4-[(3-methoxy-4-methylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is LEAUOMSEGOIQIL-DPDRHGIRSA-N. The full InChI is InChI=1S/C56H63F3N8O8S/c1-35(2)41-7-5-6-8-42(41)50-33-64(32-37-10-9-36(3)51(23-37)73-4)19-20-66(50)38-28-55(29-38)13-17-65(18-14-55)48-27-52(75-39-24-43-46(58)31-61-53(43)60-30-39)44(26-45(48)57)54(68)63-76(71,72)40-11-12-47(49(25-40)67(69)70)62-34-56(59)15-21-74-22-16-56/h5-12,23-27,30-31,35,38,50,62H,13-22,28-29,32-34H2,1-4H3,(H,60,61)(H,63,68)/t50-/m0/s1.

What are the key properties of 5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2R)-4-[(3-methoxy-4-methylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2R)-4-[(3-methoxy-4-methylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 1065.23 g/mol, XLogP of 10.34, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2R)-4-[(3-methoxy-4-methylphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 175680306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).