4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-cyano-6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide

C44H48ClN7O6S — CID 131976245

About 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-cyano-6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide

4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-cyano-6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide (PubChem CID 131976245) has the molecular formula C44H48ClN7O6S and a molecular weight of 838.43 g/mol. Its IUPAC name is 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-cyano-6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-cyano-6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide
• PubChem CID: 131976245
• Molecular Formula: C44H48ClN7O6S
• Molecular Weight: 838.43 g/mol
• Exact Mass: 837.31
• IUPAC Name: 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-cyano-6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide
• SMILES: CC1(C)CCC(CNCCNc2ccc(C(=O)NS(=O)(=O)c3cnc(OCCC4CCOCC4)c(C#N)c3)c(Oc3cccc4[nH]ncc34)c2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C44H48ClN7O6S/c1-44(2)16-12-31(37(24-44)30-6-8-33(45)9-7-30)26-47-17-18-48-34-10-11-36(41(23-34)58-40-5-3-4-39-38(40)28-50-51-39)42(53)52-59(54,55)35-22-32(25-46)43(49-27-35)57-21-15-29-13-19-56-20-14-29/h3-11,22-23,27-29,47-48H,12-21,24,26H2,1-2H3,(H,50,51)(H,52,53)
• InChIKey: WDPYMWHLVJHOBI-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 180.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.43
LogP ≤ 5	8.25
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-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-cyano-6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide?

The IUPAC name of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-cyano-6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide (CID 131976245) is 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-cyano-6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide.

What is the SMILES notation for 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-cyano-6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide?

The canonical SMILES for 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-cyano-6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide is CC1(C)CCC(CNCCNc2ccc(C(=O)NS(=O)(=O)c3cnc(OCCC4CCOCC4)c(C#N)c3)c(Oc3cccc4[nH]ncc34)c2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-cyano-6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide?

The InChIKey is WDPYMWHLVJHOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48ClN7O6S/c1-44(2)16-12-31(37(24-44)30-6-8-33(45)9-7-30)26-47-17-18-48-34-10-11-36(41(23-34)58-40-5-3-4-39-38(40)28-50-51-39)42(53)52-59(54,55)35-22-32(25-46)43(49-27-35)57-21-15-29-13-19-56-20-14-29/h3-11,22-23,27-29,47-48H,12-21,24,26H2,1-2H3,(H,50,51)(H,52,53).

What are the key properties of 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-cyano-6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide?

4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-cyano-6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide has a molecular weight of 838.43 g/mol, XLogP of 8.25, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-cyano-6-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]sulfonyl]-2-(1H-indazol-4-yloxy)benzamide is sourced from PubChem (CID 131976245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).