4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-chloro-4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C48H51Cl2N7O5S2 — CID 131971743

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-chloro-4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methoxy]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-[3-chloro-4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 131971743) has the molecular formula C48H51Cl2N7O5S2 and a molecular weight of 941.02 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-chloro-4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methoxy]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-[3-chloro-4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 131971743
• Molecular Formula: C48H51Cl2N7O5S2
• Molecular Weight: 941.02 g/mol
• Exact Mass: 939.28
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-chloro-4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5CCN(c6nccs6)CC5)c(Cl)c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C48H51Cl2N7O5S2/c1-48(2)15-11-35(41(28-48)33-3-5-36(49)6-4-33)30-55-20-22-56(23-21-55)37-7-9-40(44(26-37)62-38-25-34-12-16-51-45(34)53-29-38)46(58)54-64(59,60)39-8-10-43(42(50)27-39)61-31-32-13-18-57(19-14-32)47-52-17-24-63-47/h3-10,12,16-17,24-27,29,32H,11,13-15,18-23,28,30-31H2,1-2H3,(H,51,53)(H,54,58)
• InChIKey: YFBNLHIKHDAMJF-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 132.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.02
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-chloro-4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methoxy]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-[3-chloro-4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 131971743) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-chloro-4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methoxy]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-[3-chloro-4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methoxy]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-[3-chloro-4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5CCN(c6nccs6)CC5)c(Cl)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-[3-chloro-4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is YFBNLHIKHDAMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51Cl2N7O5S2/c1-48(2)15-11-35(41(28-48)33-3-5-36(49)6-4-33)30-55-20-22-56(23-21-55)37-7-9-40(44(26-37)62-38-25-34-12-16-51-45(34)53-29-38)46(58)54-64(59,60)39-8-10-43(42(50)27-39)61-31-32-13-18-57(19-14-32)47-52-17-24-63-47/h3-10,12,16-17,24-27,29,32H,11,13-15,18-23,28,30-31H2,1-2H3,(H,51,53)(H,54,58).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-chloro-4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methoxy]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-[3-chloro-4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 941.02 g/mol, XLogP of 10.32, 13 rotatable bonds, 2 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-[3-chloro-4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 131971743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).