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

C56H65F2N9O7S — CID 168869666

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

5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[[4-(methylaminomethyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 168869666) has the molecular formula C56H65F2N9O7S and a molecular weight of 1046.25 g/mol. Its IUPAC name is 5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[[4-(methylaminomethyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-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-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[[4-(methylaminomethyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 168869666
• Molecular Formula: C56H65F2N9O7S
• Molecular Weight: 1046.25 g/mol
• Exact Mass: 1045.47
• IUPAC Name: 5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[[4-(methylaminomethyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CNCc1ccc(CN2CCN(C3CC4(CCN(c5cc(Oc6cnc7[nH]ccc7c6)c(C(=O)NS(=O)(=O)c6ccc(NCC7(F)CCOCC7)c([N+](=O)[O-])c6)cc5F)CC4)C3)[C@H](c3ccccc3C(C)C)C2)cc1
• InChI: InChI=1S/C56H65F2N9O7S/c1-37(2)44-6-4-5-7-45(44)51-35-64(34-39-10-8-38(9-11-39)32-59-3)22-23-66(51)41-30-55(31-41)15-20-65(21-16-55)49-29-52(74-42-26-40-14-19-60-53(40)61-33-42)46(28-47(49)57)54(68)63-75(71,72)43-12-13-48(50(27-43)67(69)70)62-36-56(58)17-24-73-25-18-56/h4-14,19,26-29,33,37,41,51,59,62H,15-18,20-25,30-32,34-36H2,1-3H3,(H,60,61)(H,63,68)/t51-/m0/s1
• InChIKey: QLPYZQWGARABQH-XHIZWQFQSA-N
• XLogP: 9.60
• TPSA: 187.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.25
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	4
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-4-[2-[(2R)-4-[[4-(methylaminomethyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-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-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[[4-(methylaminomethyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 168869666) is 5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[[4-(methylaminomethyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-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-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[[4-(methylaminomethyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-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-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[[4-(methylaminomethyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CNCc1ccc(CN2CCN(C3CC4(CCN(c5cc(Oc6cnc7[nH]ccc7c6)c(C(=O)NS(=O)(=O)c6ccc(NCC7(F)CCOCC7)c([N+](=O)[O-])c6)cc5F)CC4)C3)[C@H](c3ccccc3C(C)C)C2)cc1.

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

The InChIKey is QLPYZQWGARABQH-XHIZWQFQSA-N. The full InChI is InChI=1S/C56H65F2N9O7S/c1-37(2)44-6-4-5-7-45(44)51-35-64(34-39-10-8-38(9-11-39)32-59-3)22-23-66(51)41-30-55(31-41)15-20-65(21-16-55)49-29-52(74-42-26-40-14-19-60-53(40)61-33-42)46(28-47(49)57)54(68)63-75(71,72)43-12-13-48(50(27-43)67(69)70)62-36-56(58)17-24-73-25-18-56/h4-14,19,26-29,33,37,41,51,59,62H,15-18,20-25,30-32,34-36H2,1-3H3,(H,60,61)(H,63,68)/t51-/m0/s1.

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

5-fluoro-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2R)-4-[[4-(methylaminomethyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1046.25 g/mol, XLogP of 9.60, 17 rotatable bonds, 4 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-4-[2-[(2R)-4-[[4-(methylaminomethyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 168869666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).