4-[(3R)-4-[[2-(4-chlorophenyl)-4,4,5,5-tetramethylcyclohexen-1-yl]methyl]-3-methylpiperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C47H53ClFN7O8S — CID 169036095

About 4-[(3R)-4-[[2-(4-chlorophenyl)-4,4,5,5-tetramethylcyclohexen-1-yl]methyl]-3-methylpiperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[(3R)-4-[[2-(4-chlorophenyl)-4,4,5,5-tetramethylcyclohexen-1-yl]methyl]-3-methylpiperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 169036095) has the molecular formula C47H53ClFN7O8S and a molecular weight of 930.50 g/mol. Its IUPAC name is 4-[(3R)-4-[[2-(4-chlorophenyl)-4,4,5,5-tetramethylcyclohexen-1-yl]methyl]-3-methylpiperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[(3R)-4-[[2-(4-chlorophenyl)-4,4,5,5-tetramethylcyclohexen-1-yl]methyl]-3-methylpiperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 169036095
• Molecular Formula: C47H53ClFN7O8S
• Molecular Weight: 930.50 g/mol
• Exact Mass: 929.33
• IUPAC Name: 4-[(3R)-4-[[2-(4-chlorophenyl)-4,4,5,5-tetramethylcyclohexen-1-yl]methyl]-3-methylpiperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: C[C@@H]1CN(c2ccc(C(=O)NS(=O)(=O)c3cc(F)c(NC[C@H]4COCCO4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)CCN1CC1=C(c2ccc(Cl)cc2)CC(C)(C)C(C)(C)C1
• InChI: InChI=1S/C47H53ClFN7O8S/c1-29-26-55(15-14-54(29)27-32-22-46(2,3)47(4,5)23-39(32)30-6-8-33(48)9-7-30)34-10-11-38(42(19-34)64-35-18-31-12-13-50-44(31)52-24-35)45(57)53-65(60,61)37-20-40(49)43(41(21-37)56(58)59)51-25-36-28-62-16-17-63-36/h6-13,18-21,24,29,36,51H,14-17,22-23,25-28H2,1-5H3,(H,50,52)(H,53,57)/t29-,36+/m1/s1
• InChIKey: DZAZSMMBHISDJJ-ZADIWHOSSA-N
• XLogP: 8.81
• TPSA: 181.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.50
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	3
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-[(3R)-4-[[2-(4-chlorophenyl)-4,4,5,5-tetramethylcyclohexen-1-yl]methyl]-3-methylpiperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[(3R)-4-[[2-(4-chlorophenyl)-4,4,5,5-tetramethylcyclohexen-1-yl]methyl]-3-methylpiperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 169036095) is 4-[(3R)-4-[[2-(4-chlorophenyl)-4,4,5,5-tetramethylcyclohexen-1-yl]methyl]-3-methylpiperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[(3R)-4-[[2-(4-chlorophenyl)-4,4,5,5-tetramethylcyclohexen-1-yl]methyl]-3-methylpiperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[(3R)-4-[[2-(4-chlorophenyl)-4,4,5,5-tetramethylcyclohexen-1-yl]methyl]-3-methylpiperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C[C@@H]1CN(c2ccc(C(=O)NS(=O)(=O)c3cc(F)c(NC[C@H]4COCCO4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)CCN1CC1=C(c2ccc(Cl)cc2)CC(C)(C)C(C)(C)C1.

What is the InChIKey of 4-[(3R)-4-[[2-(4-chlorophenyl)-4,4,5,5-tetramethylcyclohexen-1-yl]methyl]-3-methylpiperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is DZAZSMMBHISDJJ-ZADIWHOSSA-N. The full InChI is InChI=1S/C47H53ClFN7O8S/c1-29-26-55(15-14-54(29)27-32-22-46(2,3)47(4,5)23-39(32)30-6-8-33(48)9-7-30)34-10-11-38(42(19-34)64-35-18-31-12-13-50-44(31)52-24-35)45(57)53-65(60,61)37-20-40(49)43(41(21-37)56(58)59)51-25-36-28-62-16-17-63-36/h6-13,18-21,24,29,36,51H,14-17,22-23,25-28H2,1-5H3,(H,50,52)(H,53,57)/t29-,36+/m1/s1.

What are the key properties of 4-[(3R)-4-[[2-(4-chlorophenyl)-4,4,5,5-tetramethylcyclohexen-1-yl]methyl]-3-methylpiperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[(3R)-4-[[2-(4-chlorophenyl)-4,4,5,5-tetramethylcyclohexen-1-yl]methyl]-3-methylpiperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 930.50 g/mol, XLogP of 8.81, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-4-[[2-(4-chlorophenyl)-4,4,5,5-tetramethylcyclohexen-1-yl]methyl]-3-methylpiperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-fluoro-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 169036095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).