4-[4-[[2-[4-(3-cyano-5-fluorophenyl)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

C52H55FN8O7S2 — CID 171585893

About 4-[4-[[2-[4-(3-cyano-5-fluorophenyl)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-(3-cyano-5-fluorophenyl)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 171585893) has the molecular formula C52H55FN8O7S2 and a molecular weight of 987.19 g/mol. Its IUPAC name is 4-[4-[[2-[4-(3-cyano-5-fluorophenyl)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-(3-cyano-5-fluorophenyl)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: 171585893
• Molecular Formula: C52H55FN8O7S2
• Molecular Weight: 987.19 g/mol
• Exact Mass: 986.36
• IUPAC Name: 4-[4-[[2-[4-(3-cyano-5-fluorophenyl)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(-c3cc(F)cc(C#N)c3)cs2)C1
• InChI: InChI=1S/C52H55FN8O7S2/c1-51(2)12-10-36(44(27-51)48-24-38(32-69-48)37-20-34(28-54)21-39(53)22-37)31-59-16-18-60(19-17-59)40-4-6-43(47(25-40)68-41-23-35-11-15-55-49(35)57-30-41)50(62)58-70(66,67)42-5-7-45(46(26-42)61(64)65)56-29-33-8-13-52(3,63)14-9-33/h4-7,11,15,20-26,30,32-33,56,63H,8-10,12-14,16-19,27,29,31H2,1-3H3,(H,55,57)(H,58,62)
• InChIKey: FRKRHWKUDMSASG-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 206.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.19
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	4
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-(3-cyano-5-fluorophenyl)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-(3-cyano-5-fluorophenyl)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 171585893) is 4-[4-[[2-[4-(3-cyano-5-fluorophenyl)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-(3-cyano-5-fluorophenyl)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-(3-cyano-5-fluorophenyl)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(-c3cc(F)cc(C#N)c3)cs2)C1.

What is the InChIKey of 4-[4-[[2-[4-(3-cyano-5-fluorophenyl)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 FRKRHWKUDMSASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55FN8O7S2/c1-51(2)12-10-36(44(27-51)48-24-38(32-69-48)37-20-34(28-54)21-39(53)22-37)31-59-16-18-60(19-17-59)40-4-6-43(47(25-40)68-41-23-35-11-15-55-49(35)57-30-41)50(62)58-70(66,67)42-5-7-45(46(26-42)61(64)65)56-29-33-8-13-52(3,63)14-9-33/h4-7,11,15,20-26,30,32-33,56,63H,8-10,12-14,16-19,27,29,31H2,1-3H3,(H,55,57)(H,58,62).

What are the key properties of 4-[4-[[2-[4-(3-cyano-5-fluorophenyl)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-(3-cyano-5-fluorophenyl)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 987.19 g/mol, XLogP of 10.26, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[4-(3-cyano-5-fluorophenyl)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 171585893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).