4-[4-[[2-[4-[2,6-difluoro-4-(3-hydroxypentan-3-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

C56H65F2N7O8S2 — CID 171585872

About 4-[4-[[2-[4-[2,6-difluoro-4-(3-hydroxypentan-3-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-(3-hydroxypentan-3-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 171585872) has the molecular formula C56H65F2N7O8S2 and a molecular weight of 1066.31 g/mol. Its IUPAC name is 4-[4-[[2-[4-[2,6-difluoro-4-(3-hydroxypentan-3-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-(3-hydroxypentan-3-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: 171585872
• Molecular Formula: C56H65F2N7O8S2
• Molecular Weight: 1066.31 g/mol
• Exact Mass: 1065.43
• IUPAC Name: 4-[4-[[2-[4-[2,6-difluoro-4-(3-hydroxypentan-3-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: CCC(O)(CC)c1cc(F)c(-c2csc(C3=C(CN4CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(NCC7CCC(C)(O)CC7)c([N+](=O)[O-])c6)c(Oc6cnc7[nH]ccc7c6)c5)CC4)CCC(C)(C)C3)c2)c(F)c1
• InChI: InChI=1S/C56H65F2N7O8S2/c1-6-56(68,7-2)39-26-45(57)51(46(58)27-39)38-25-50(74-34-38)44-30-54(3,4)16-14-37(44)33-63-20-22-64(23-21-63)40-8-10-43(49(28-40)73-41-24-36-15-19-59-52(36)61-32-41)53(66)62-75(71,72)42-9-11-47(48(29-42)65(69)70)60-31-35-12-17-55(5,67)18-13-35/h8-11,15,19,24-29,32,34-35,60,67-68H,6-7,12-14,16-18,20-23,30-31,33H2,1-5H3,(H,59,61)(H,62,66)
• InChIKey: XQXCEWJXAPKPRT-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 203.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.31
LogP ≤ 5	11.54
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-(3-hydroxypentan-3-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-(3-hydroxypentan-3-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 171585872) is 4-[4-[[2-[4-[2,6-difluoro-4-(3-hydroxypentan-3-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-(3-hydroxypentan-3-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-(3-hydroxypentan-3-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 CCC(O)(CC)c1cc(F)c(-c2csc(C3=C(CN4CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(NCC7CCC(C)(O)CC7)c([N+](=O)[O-])c6)c(Oc6cnc7[nH]ccc7c6)c5)CC4)CCC(C)(C)C3)c2)c(F)c1.

What is the InChIKey of 4-[4-[[2-[4-[2,6-difluoro-4-(3-hydroxypentan-3-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 XQXCEWJXAPKPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H65F2N7O8S2/c1-6-56(68,7-2)39-26-45(57)51(46(58)27-39)38-25-50(74-34-38)44-30-54(3,4)16-14-37(44)33-63-20-22-64(23-21-63)40-8-10-43(49(28-40)73-41-24-36-15-19-59-52(36)61-32-41)53(66)62-75(71,72)42-9-11-47(48(29-42)65(69)70)60-31-35-12-17-55(5,67)18-13-35/h8-11,15,19,24-29,32,34-35,60,67-68H,6-7,12-14,16-18,20-23,30-31,33H2,1-5H3,(H,59,61)(H,62,66).

What are the key properties of 4-[4-[[2-[4-[2,6-difluoro-4-(3-hydroxypentan-3-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-(3-hydroxypentan-3-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 1066.31 g/mol, XLogP of 11.54, 17 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-(3-hydroxypentan-3-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 171585872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).