4-[4-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C47H53ClFN7O8S — CID 175590571

About 4-[4-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 175590571) has the molecular formula C47H53ClFN7O8S and a molecular weight of 930.50 g/mol. Its IUPAC name is 4-[4-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 175590571
• Molecular Formula: C47H53ClFN7O8S
• Molecular Weight: 930.50 g/mol
• Exact Mass: 929.33
• IUPAC Name: 4-[4-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: C/C(CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCN(C5CCO5)CC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)CC1)=C(\CC(C)C)c1ccc(Cl)cc1
• InChI: InChI=1S/C47H53ClFN7O8S/c1-31(2)24-40(33-4-6-35(48)7-5-33)32(3)29-53-19-21-54(22-20-53)36-8-10-39(43(26-36)64-37-25-34-12-16-50-45(34)51-28-37)46(57)52-65(60,61)38-9-11-42(41(27-38)56(58)59)63-30-47(49)14-17-55(18-15-47)44-13-23-62-44/h4-12,16,25-28,31,44H,13-15,17-24,29-30H2,1-3H3,(H,50,51)(H,52,57)/b40-32-
• InChIKey: JGEADIDKOZXRHB-KCFYYHDHSA-N
• XLogP: 8.61
• TPSA: 172.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.50
LogP ≤ 5	8.61
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-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 175590571) is 4-[4-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C/C(CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCN(C5CCO5)CC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)CC1)=C(\CC(C)C)c1ccc(Cl)cc1.

What is the InChIKey of 4-[4-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is JGEADIDKOZXRHB-KCFYYHDHSA-N. The full InChI is InChI=1S/C47H53ClFN7O8S/c1-31(2)24-40(33-4-6-35(48)7-5-33)32(3)29-53-19-21-54(22-20-53)36-8-10-39(43(26-36)64-37-25-34-12-16-50-45(34)51-28-37)46(57)52-65(60,61)38-9-11-42(41(27-38)56(58)59)63-30-47(49)14-17-55(18-15-47)44-13-23-62-44/h4-12,16,25-28,31,44H,13-15,17-24,29-30H2,1-3H3,(H,50,51)(H,52,57)/b40-32-.

What are the key properties of 4-[4-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 930.50 g/mol, XLogP of 8.61, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-N-[4-[[4-fluoro-1-(oxetan-2-yl)piperidin-4-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 175590571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).