4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(methylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C44H49ClF3N7O6S2 — CID 170329913

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(methylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(methylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 170329913) has the molecular formula C44H49ClF3N7O6S2 and a molecular weight of 928.50 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(methylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(methylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 170329913
• Molecular Formula: C44H49ClF3N7O6S2
• Molecular Weight: 928.50 g/mol
• Exact Mass: 927.28
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(methylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CNCCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C44H49ClF3N7O6S2/c1-43(2)15-13-31(37(26-43)29-5-7-32(45)8-6-29)28-54-19-21-55(22-20-54)33-9-11-36(39(24-33)61-34-23-30-14-18-51-41(30)52-27-34)42(56)53-63(59,60)35-10-12-38(50-17-4-16-49-3)40(25-35)62(57,58)44(46,47)48/h5-12,14,18,23-25,27,49-50H,4,13,15-17,19-22,26,28H2,1-3H3,(H,51,52)(H,53,56)
• InChIKey: XZEVXTCKLILFHN-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 165.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.50
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(methylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(methylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 170329913) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(methylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(methylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(methylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CNCCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1S(=O)(=O)C(F)(F)F.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(methylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is XZEVXTCKLILFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49ClF3N7O6S2/c1-43(2)15-13-31(37(26-43)29-5-7-32(45)8-6-29)28-54-19-21-55(22-20-54)33-9-11-36(39(24-33)61-34-23-30-14-18-51-41(30)52-27-34)42(56)53-63(59,60)35-10-12-38(50-17-4-16-49-3)40(25-35)62(57,58)44(46,47)48/h5-12,14,18,23-25,27,49-50H,4,13,15-17,19-22,26,28H2,1-3H3,(H,51,52)(H,53,56).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(methylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(methylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 928.50 g/mol, XLogP of 8.23, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(methylamino)propylamino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 170329913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).