ethyl 2-[4-[[4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetate

C44H46F3N7O8S — CID 139537635

About ethyl 2-[4-[[4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetate

ethyl 2-[4-[[4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetate (PubChem CID 139537635) has the molecular formula C44H46F3N7O8S and a molecular weight of 889.95 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetate
• PubChem CID: 139537635
• Molecular Formula: C44H46F3N7O8S
• Molecular Weight: 889.95 g/mol
• Exact Mass: 889.31
• IUPAC Name: ethyl 2-[4-[[4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetate
• SMILES: CCOC(=O)CNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(C(F)(F)F)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C44H46F3N7O8S/c1-4-61-40(55)26-49-37-12-10-34(23-38(37)54(57)58)63(59,60)51-42(56)35-11-9-32(22-39(35)62-33-21-29-14-16-48-41(29)50-25-33)53-19-17-52(18-20-53)27-30-13-15-43(2,3)24-36(30)28-5-7-31(8-6-28)44(45,46)47/h5-12,14,16,21-23,25,49H,4,13,15,17-20,24,26-27H2,1-3H3,(H,48,50)(H,51,56)
• InChIKey: MLBQXIUQGLBIAY-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 189.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.95
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 ethyl 2-[4-[[4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetate?

The IUPAC name of ethyl 2-[4-[[4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetate (CID 139537635) is ethyl 2-[4-[[4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetate.

What is the SMILES notation for ethyl 2-[4-[[4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetate?

The canonical SMILES for ethyl 2-[4-[[4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetate is CCOC(=O)CNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(C(F)(F)F)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-].

What is the InChIKey of ethyl 2-[4-[[4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetate?

The InChIKey is MLBQXIUQGLBIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F3N7O8S/c1-4-61-40(55)26-49-37-12-10-34(23-38(37)54(57)58)63(59,60)51-42(56)35-11-9-32(22-39(35)62-33-21-29-14-16-48-41(29)50-25-33)53-19-17-52(18-20-53)27-30-13-15-43(2,3)24-36(30)28-5-7-31(8-6-28)44(45,46)47/h5-12,14,16,21-23,25,49H,4,13,15,17-20,24,26-27H2,1-3H3,(H,48,50)(H,51,56).

What are the key properties of ethyl 2-[4-[[4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetate?

ethyl 2-[4-[[4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetate has a molecular weight of 889.95 g/mol, XLogP of 8.16, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-nitroanilino]acetate is sourced from PubChem (CID 139537635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).