4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C54H61F2N7O8S2 — CID 171585958

About 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 171585958) has the molecular formula C54H61F2N7O8S2 and a molecular weight of 1038.25 g/mol. Its IUPAC name is 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 171585958
• Molecular Formula: C54H61F2N7O8S2
• Molecular Weight: 1038.25 g/mol
• Exact Mass: 1037.40
• IUPAC Name: 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-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(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2cc(-c3c(F)cc(C(C)(C)O)cc3F)cs2)C1
• InChI: InChI=1S/C54H61F2N7O8S2/c1-52(2)14-12-35(42(28-52)48-23-36(32-72-48)49-43(55)24-37(25-44(49)56)53(3,4)65)31-61-18-20-62(21-19-61)38-6-8-41(47(26-38)71-39-22-34-13-17-57-50(34)59-30-39)51(64)60-73(69,70)40-7-9-45(46(27-40)63(67)68)58-29-33-10-15-54(5,66)16-11-33/h6-9,13,17,22-27,30,32-33,58,65-66H,10-12,14-16,18-21,28-29,31H2,1-5H3,(H,57,59)(H,60,64)
• InChIKey: PTKJNJUOGYSHIM-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 203.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.25
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 171585958) is 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-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(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2cc(-c3c(F)cc(C(C)(C)O)cc3F)cs2)C1.

What is the InChIKey of 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is PTKJNJUOGYSHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61F2N7O8S2/c1-52(2)14-12-35(42(28-52)48-23-36(32-72-48)49-43(55)24-37(25-44(49)56)53(3,4)65)31-61-18-20-62(21-19-61)38-6-8-41(47(26-38)71-39-22-34-13-17-57-50(34)59-30-39)51(64)60-73(69,70)40-7-9-45(46(27-40)63(67)68)58-29-33-10-15-54(5,66)16-11-33/h6-9,13,17,22-27,30,32-33,58,65-66H,10-12,14-16,18-21,28-29,31H2,1-5H3,(H,57,59)(H,60,64).

What are the key properties of 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1038.25 g/mol, XLogP of 10.76, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[4-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 171585958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).