4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-cyanoethyl(cyclopropyl)amino]-1-fluorocyclohexyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C52H58ClFN8O7S — CID 87279464

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-cyanoethyl(cyclopropyl)amino]-1-fluorocyclohexyl]methoxy]-3-nitrophenyl]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-[[4-[2-cyanoethyl(cyclopropyl)amino]-1-fluorocyclohexyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 87279464) has the molecular formula C52H58ClFN8O7S and a molecular weight of 993.60 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-cyanoethyl(cyclopropyl)amino]-1-fluorocyclohexyl]methoxy]-3-nitrophenyl]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-[[4-[2-cyanoethyl(cyclopropyl)amino]-1-fluorocyclohexyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 87279464
• Molecular Formula: C52H58ClFN8O7S
• Molecular Weight: 993.60 g/mol
• Exact Mass: 992.38
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-cyanoethyl(cyclopropyl)amino]-1-fluorocyclohexyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCC(N(CCC#N)C6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C52H58ClFN8O7S/c1-51(2)18-14-37(45(31-51)35-4-6-38(53)7-5-35)33-59-24-26-60(27-25-59)41-10-12-44(48(29-41)69-42-28-36-17-22-56-49(36)57-32-42)50(63)58-70(66,67)43-11-13-47(46(30-43)62(64)65)68-34-52(54)19-15-40(16-20-52)61(23-3-21-55)39-8-9-39/h4-7,10-13,17,22,28-30,32,39-40H,3,8-9,14-16,18-20,23-27,31,33-34H2,1-2H3,(H,56,57)(H,58,63)
• InChIKey: ZWCCJYQZGSTUAL-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 187.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.60
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-cyanoethyl(cyclopropyl)amino]-1-fluorocyclohexyl]methoxy]-3-nitrophenyl]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-[[4-[2-cyanoethyl(cyclopropyl)amino]-1-fluorocyclohexyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 87279464) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-cyanoethyl(cyclopropyl)amino]-1-fluorocyclohexyl]methoxy]-3-nitrophenyl]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-[[4-[2-cyanoethyl(cyclopropyl)amino]-1-fluorocyclohexyl]methoxy]-3-nitrophenyl]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-[[4-[2-cyanoethyl(cyclopropyl)amino]-1-fluorocyclohexyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCC(N(CCC#N)C6CC6)CC5)c([N+](=O)[O-])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-[4-[[4-[2-cyanoethyl(cyclopropyl)amino]-1-fluorocyclohexyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is ZWCCJYQZGSTUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58ClFN8O7S/c1-51(2)18-14-37(45(31-51)35-4-6-38(53)7-5-35)33-59-24-26-60(27-25-59)41-10-12-44(48(29-41)69-42-28-36-17-22-56-49(36)57-32-42)50(63)58-70(66,67)43-11-13-47(46(30-43)62(64)65)68-34-52(54)19-15-40(16-20-52)61(23-3-21-55)39-8-9-39/h4-7,10-13,17,22,28-30,32,39-40H,3,8-9,14-16,18-20,23-27,31,33-34H2,1-2H3,(H,56,57)(H,58,63).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-cyanoethyl(cyclopropyl)amino]-1-fluorocyclohexyl]methoxy]-3-nitrophenyl]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-[[4-[2-cyanoethyl(cyclopropyl)amino]-1-fluorocyclohexyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 993.60 g/mol, XLogP of 10.23, 17 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-[4-[[4-[2-cyanoethyl(cyclopropyl)amino]-1-fluorocyclohexyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 87279464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).