4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C45H48F3N7O7S — CID 155345040

About 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 155345040) has the molecular formula C45H48F3N7O7S and a molecular weight of 887.98 g/mol. Its IUPAC name is 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 155345040
• Molecular Formula: C45H48F3N7O7S
• Molecular Weight: 887.98 g/mol
• Exact Mass: 887.33
• IUPAC Name: 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: Cc1cc(C(F)(F)F)ccc1C1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCOC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC(C)(C)C1
• InChI: InChI=1S/C45H48F3N7O7S/c1-28-20-31(45(46,47)48)4-7-36(28)38-24-44(2,3)13-10-30(38)26-53-15-17-54(18-16-53)33-5-8-37(41(22-33)62-34-21-29-11-14-49-42(29)50-25-34)43(56)52-63(59,60)35-6-9-39(40(23-35)55(57)58)51-32-12-19-61-27-32/h4-9,11,14,20-23,25,32,51H,10,12-13,15-19,24,26-27H2,1-3H3,(H,49,50)(H,52,56)
• InChIKey: BNVFLBAXRHECGG-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 172.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.98
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 155345040) is 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is Cc1cc(C(F)(F)F)ccc1C1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCOC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC(C)(C)C1.

What is the InChIKey of 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is BNVFLBAXRHECGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F3N7O7S/c1-28-20-31(45(46,47)48)4-7-36(28)38-24-44(2,3)13-10-30(38)26-53-15-17-54(18-16-53)33-5-8-37(41(22-33)62-34-21-29-11-14-49-42(29)50-25-34)43(56)52-63(59,60)35-6-9-39(40(23-35)55(57)58)51-32-12-19-61-27-32/h4-9,11,14,20-23,25,32,51H,10,12-13,15-19,24,26-27H2,1-3H3,(H,49,50)(H,52,56).

What are the key properties of 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 887.98 g/mol, XLogP of 8.70, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 155345040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).