N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1-benzofuran-4-yl]sulfonyl]-6-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide

C56H62FN9O9S — CID 168869669

About N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1-benzofuran-4-yl]sulfonyl]-6-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide

N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1-benzofuran-4-yl]sulfonyl]-6-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide (PubChem CID 168869669) has the molecular formula C56H62FN9O9S and a molecular weight of 1056.23 g/mol. Its IUPAC name is N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1-benzofuran-4-yl]sulfonyl]-6-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1-benzofuran-4-yl]sulfonyl]-6-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide
• PubChem CID: 168869669
• Molecular Formula: C56H62FN9O9S
• Molecular Weight: 1056.23 g/mol
• Exact Mass: 1055.44
• IUPAC Name: N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1-benzofuran-4-yl]sulfonyl]-6-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide
• SMILES: COc1ccc(CN2CCN(C3CC4(CCN(c5cc(Oc6cnc7[nH]ccc7c6)c(C(=O)NS(=O)(=O)c6cc([N+](=O)[O-])c(NCC7(F)CCOCC7)c7occc67)cn5)CC4)C3)[C@H](c3ccccc3C(C)C)C2)cc1
• InChI: InChI=1S/C56H62FN9O9S/c1-36(2)42-6-4-5-7-43(42)47-34-63(33-37-8-10-40(72-3)11-9-37)21-22-65(47)39-29-55(30-39)14-19-64(20-15-55)50-28-48(75-41-26-38-12-18-58-53(38)60-31-41)45(32-59-50)54(67)62-76(70,71)49-27-46(66(68)69)51(52-44(49)13-23-74-52)61-35-56(57)16-24-73-25-17-56/h4-13,18,23,26-28,31-32,36,39,47,61H,14-17,19-22,24-25,29-30,33-35H2,1-3H3,(H,58,60)(H,62,67)/t47-/m0/s1
• InChIKey: HORLGNQJQQZKMN-MFERNQICSA-N
• XLogP: 9.89
• TPSA: 210.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.23
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1-benzofuran-4-yl]sulfonyl]-6-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide?

The IUPAC name of N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1-benzofuran-4-yl]sulfonyl]-6-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide (CID 168869669) is N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1-benzofuran-4-yl]sulfonyl]-6-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide.

What is the SMILES notation for N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1-benzofuran-4-yl]sulfonyl]-6-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide?

The canonical SMILES for N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1-benzofuran-4-yl]sulfonyl]-6-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide is COc1ccc(CN2CCN(C3CC4(CCN(c5cc(Oc6cnc7[nH]ccc7c6)c(C(=O)NS(=O)(=O)c6cc([N+](=O)[O-])c(NCC7(F)CCOCC7)c7occc67)cn5)CC4)C3)[C@H](c3ccccc3C(C)C)C2)cc1.

What is the InChIKey of N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1-benzofuran-4-yl]sulfonyl]-6-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide?

The InChIKey is HORLGNQJQQZKMN-MFERNQICSA-N. The full InChI is InChI=1S/C56H62FN9O9S/c1-36(2)42-6-4-5-7-43(42)47-34-63(33-37-8-10-40(72-3)11-9-37)21-22-65(47)39-29-55(30-39)14-19-64(20-15-55)50-28-48(75-41-26-38-12-18-58-53(38)60-31-41)45(32-59-50)54(67)62-76(70,71)49-27-46(66(68)69)51(52-44(49)13-23-74-52)61-35-56(57)16-24-73-25-17-56/h4-13,18,23,26-28,31-32,36,39,47,61H,14-17,19-22,24-25,29-30,33-35H2,1-3H3,(H,58,60)(H,62,67)/t47-/m0/s1.

What are the key properties of N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1-benzofuran-4-yl]sulfonyl]-6-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide?

N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1-benzofuran-4-yl]sulfonyl]-6-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide has a molecular weight of 1056.23 g/mol, XLogP of 9.89, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-[(4-fluorooxan-4-yl)methylamino]-6-nitro-1-benzofuran-4-yl]sulfonyl]-6-[2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-4-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-3-carboxamide is sourced from PubChem (CID 168869669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).