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

C51H59ClF2N8O7S — CID 175132006

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

4-[4-[1-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]cyclobutyl]piperazin-1-yl]-N-[3-fluoro-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 175132006) has the molecular formula C51H59ClF2N8O7S and a molecular weight of 1001.60 g/mol. Its IUPAC name is 4-[4-[1-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]cyclobutyl]piperazin-1-yl]-N-[3-fluoro-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[1-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]cyclobutyl]piperazin-1-yl]-N-[3-fluoro-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 175132006
• Molecular Formula: C51H59ClF2N8O7S
• Molecular Weight: 1001.60 g/mol
• Exact Mass: 1000.39
• IUPAC Name: 4-[4-[1-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]cyclobutyl]piperazin-1-yl]-N-[3-fluoro-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: C/C(CC1(N2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc(F)c(NCC5(F)CCN(C6COC6)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC1)=C(\CC(C)C)c1ccc(Cl)cc1
• InChI: InChI=1S/C51H59ClF2N8O7S/c1-33(2)23-43(35-5-7-37(52)8-6-35)34(3)28-51(12-4-13-51)61-21-19-60(20-22-61)38-9-10-42(46(25-38)69-40-24-36-11-16-55-48(36)56-29-40)49(63)58-70(66,67)41-26-44(53)47(45(27-41)62(64)65)57-32-50(54)14-17-59(18-15-50)39-30-68-31-39/h5-11,16,24-27,29,33,39,57H,4,12-15,17-23,28,30-32H2,1-3H3,(H,55,56)(H,58,63)/b43-34-
• InChIKey: DGWLCDIBSMXVSH-FCSWHQHPSA-N
• XLogP: 9.74
• TPSA: 175.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.60
LogP ≤ 5	9.74
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-[4-[1-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]cyclobutyl]piperazin-1-yl]-N-[3-fluoro-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[1-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]cyclobutyl]piperazin-1-yl]-N-[3-fluoro-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 175132006) is 4-[4-[1-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]cyclobutyl]piperazin-1-yl]-N-[3-fluoro-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

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

The canonical SMILES for 4-[4-[1-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]cyclobutyl]piperazin-1-yl]-N-[3-fluoro-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C/C(CC1(N2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc(F)c(NCC5(F)CCN(C6COC6)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCC1)=C(\CC(C)C)c1ccc(Cl)cc1.

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

The InChIKey is DGWLCDIBSMXVSH-FCSWHQHPSA-N. The full InChI is InChI=1S/C51H59ClF2N8O7S/c1-33(2)23-43(35-5-7-37(52)8-6-35)34(3)28-51(12-4-13-51)61-21-19-60(20-22-61)38-9-10-42(46(25-38)69-40-24-36-11-16-55-48(36)56-29-40)49(63)58-70(66,67)41-26-44(53)47(45(27-41)62(64)65)57-32-50(54)14-17-59(18-15-50)39-30-68-31-39/h5-11,16,24-27,29,33,39,57H,4,12-15,17-23,28,30-32H2,1-3H3,(H,55,56)(H,58,63)/b43-34-.

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

4-[4-[1-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]cyclobutyl]piperazin-1-yl]-N-[3-fluoro-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1001.60 g/mol, XLogP of 9.74, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[(Z)-3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]cyclobutyl]piperazin-1-yl]-N-[3-fluoro-4-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methylamino]-5-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 175132006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).