1-[2-[3-[4-[2-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]propyl]morpholin-4-yl]-2-methoxyethanone

C52H60F3N7O9S — CID 165084284

About 1-[2-[3-[4-[2-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]propyl]morpholin-4-yl]-2-methoxyethanone

1-[2-[3-[4-[2-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]propyl]morpholin-4-yl]-2-methoxyethanone (PubChem CID 165084284) has the molecular formula C52H60F3N7O9S and a molecular weight of 1016.15 g/mol. Its IUPAC name is 1-[2-[3-[4-[2-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]propyl]morpholin-4-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[2-[3-[4-[2-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]propyl]morpholin-4-yl]-2-methoxyethanone
• PubChem CID: 165084284
• Molecular Formula: C52H60F3N7O9S
• Molecular Weight: 1016.15 g/mol
• Exact Mass: 1015.41
• IUPAC Name: 1-[2-[3-[4-[2-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]propyl]morpholin-4-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CCOC(CCCNc2ccc(S(=O)(=O)CC(=O)c3ccc(N4CCN(CC5=C(c6ccc(C(F)(F)F)cc6C)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])C1
• InChI: InChI=1S/C52H60F3N7O9S/c1-34-24-37(52(53,54)55)7-10-42(34)44-28-51(2,3)15-13-36(44)30-59-18-20-60(21-19-59)38-8-11-43(48(26-38)71-40-25-35-14-17-57-50(35)58-29-40)47(63)33-72(67,68)41-9-12-45(46(27-41)62(65)66)56-16-5-6-39-31-61(22-23-70-39)49(64)32-69-4/h7-12,14,17,24-27,29,39,56H,5-6,13,15-16,18-23,28,30-33H2,1-4H3,(H,57,58)
• InChIKey: VPXQODDRODZVLI-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 189.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.15
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[2-[3-[4-[2-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]propyl]morpholin-4-yl]-2-methoxyethanone?

The IUPAC name of 1-[2-[3-[4-[2-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]propyl]morpholin-4-yl]-2-methoxyethanone (CID 165084284) is 1-[2-[3-[4-[2-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]propyl]morpholin-4-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[2-[3-[4-[2-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]propyl]morpholin-4-yl]-2-methoxyethanone?

The canonical SMILES for 1-[2-[3-[4-[2-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]propyl]morpholin-4-yl]-2-methoxyethanone is COCC(=O)N1CCOC(CCCNc2ccc(S(=O)(=O)CC(=O)c3ccc(N4CCN(CC5=C(c6ccc(C(F)(F)F)cc6C)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])C1.

What is the InChIKey of 1-[2-[3-[4-[2-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]propyl]morpholin-4-yl]-2-methoxyethanone?

The InChIKey is VPXQODDRODZVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60F3N7O9S/c1-34-24-37(52(53,54)55)7-10-42(34)44-28-51(2,3)15-13-36(44)30-59-18-20-60(21-19-59)38-8-11-43(48(26-38)71-40-25-35-14-17-57-50(35)58-29-40)47(63)33-72(67,68)41-9-12-45(46(27-41)62(65)66)56-16-5-6-39-31-61(22-23-70-39)49(64)32-69-4/h7-12,14,17,24-27,29,39,56H,5-6,13,15-16,18-23,28,30-33H2,1-4H3,(H,57,58).

What are the key properties of 1-[2-[3-[4-[2-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]propyl]morpholin-4-yl]-2-methoxyethanone?

1-[2-[3-[4-[2-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]propyl]morpholin-4-yl]-2-methoxyethanone has a molecular weight of 1016.15 g/mol, XLogP of 9.10, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[4-[2-[4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]propyl]morpholin-4-yl]-2-methoxyethanone is sourced from PubChem (CID 165084284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).