4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-cyano-6-(1,4-dioxan-2-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C44H46ClN7O7S — CID 56591232

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-cyano-6-(1,4-dioxan-2-ylmethoxy)-3-pyridinyl]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-[[5-cyano-6-(1,4-dioxan-2-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 56591232) has the molecular formula C44H46ClN7O7S and a molecular weight of 852.41 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-cyano-6-(1,4-dioxan-2-ylmethoxy)-3-pyridinyl]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-[[5-cyano-6-(1,4-dioxan-2-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 56591232
• Molecular Formula: C44H46ClN7O7S
• Molecular Weight: 852.41 g/mol
• Exact Mass: 851.29
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-cyano-6-(1,4-dioxan-2-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5COCCO5)c(C#N)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C44H46ClN7O7S/c1-44(2)11-9-31(39(22-44)29-3-5-33(45)6-4-29)26-51-13-15-52(16-14-51)34-7-8-38(40(21-34)59-35-19-30-10-12-47-41(30)48-24-35)42(53)50-60(54,55)37-20-32(23-46)43(49-25-37)58-28-36-27-56-17-18-57-36/h3-8,10,12,19-21,24-25,36H,9,11,13-18,22,26-28H2,1-2H3,(H,47,48)(H,50,53)
• InChIKey: YYYRZMJZVXGSKG-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 172.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.41
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-cyano-6-(1,4-dioxan-2-ylmethoxy)-3-pyridinyl]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-[[5-cyano-6-(1,4-dioxan-2-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 56591232) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-cyano-6-(1,4-dioxan-2-ylmethoxy)-3-pyridinyl]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-[[5-cyano-6-(1,4-dioxan-2-ylmethoxy)-3-pyridinyl]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-[[5-cyano-6-(1,4-dioxan-2-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5COCCO5)c(C#N)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-cyano-6-(1,4-dioxan-2-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is YYYRZMJZVXGSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46ClN7O7S/c1-44(2)11-9-31(39(22-44)29-3-5-33(45)6-4-29)26-51-13-15-52(16-14-51)34-7-8-38(40(21-34)59-35-19-30-10-12-47-41(30)48-24-35)42(53)50-60(54,55)37-20-32(23-46)43(49-25-37)58-28-36-27-56-17-18-57-36/h3-8,10,12,19-21,24-25,36H,9,11,13-18,22,26-28H2,1-2H3,(H,47,48)(H,50,53).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-cyano-6-(1,4-dioxan-2-ylmethoxy)-3-pyridinyl]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-[[5-cyano-6-(1,4-dioxan-2-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 852.41 g/mol, XLogP of 6.97, 12 rotatable bonds, 2 hydrogen bond donors, and 12 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-[[5-cyano-6-(1,4-dioxan-2-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 56591232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).