[6-[3-[(E)-3-[4-[4-[4-[[4-[2-chloro-4-[(2,6-dioxoazepan-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite

C54H65ClFN9O4S — CID 177355653

About [6-[3-[(E)-3-[4-[4-[4-[[4-[2-chloro-4-[(2,6-dioxoazepan-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite

[6-[3-[(E)-3-[4-[4-[4-[[4-[2-chloro-4-[(2,6-dioxoazepan-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite (PubChem CID 177355653) has the molecular formula C54H65ClFN9O4S and a molecular weight of 990.69 g/mol. Its IUPAC name is [6-[3-[(E)-3-[4-[4-[4-[[4-[2-chloro-4-[(2,6-dioxoazepan-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite.

Molecular Properties

• Compound Name: [6-[3-[(E)-3-[4-[4-[4-[[4-[2-chloro-4-[(2,6-dioxoazepan-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite
• PubChem CID: 177355653
• Molecular Formula: C54H65ClFN9O4S
• Molecular Weight: 990.69 g/mol
• Exact Mass: 989.46
• IUPAC Name: [6-[3-[(E)-3-[4-[4-[4-[[4-[2-chloro-4-[(2,6-dioxoazepan-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite
• SMILES: COCc1nc2ccc(-c3ccnc(C)c3/C=C(\C)C(C)N3CCC(c4ccc(C(=O)N5CCC(CN6CCN(c7ccc(NC8CCC(=O)CNC8=O)cc7Cl)CC6)CC5)cc4)CC3)cc2n1SF
• InChI: InChI=1S/C54H65ClFN9O4S/c1-35(29-46-36(2)57-20-15-45(46)42-9-12-48-51(30-42)65(70-56)52(60-48)34-69-4)37(3)62-23-18-40(19-24-62)39-5-7-41(8-6-39)54(68)64-21-16-38(17-22-64)33-61-25-27-63(28-26-61)50-14-10-43(31-47(50)55)59-49-13-11-44(66)32-58-53(49)67/h5-10,12,14-15,20,29-31,37-38,40,49,59H,11,13,16-19,21-28,32-34H2,1-4H3,(H,58,67)/b35-29+
• InChIKey: IYMNNOBAISBPCL-OZMGXUMRSA-N
• XLogP: 9.19
• TPSA: 128.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.69
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[3-[(E)-3-[4-[4-[4-[[4-[2-chloro-4-[(2,6-dioxoazepan-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite?

The IUPAC name of [6-[3-[(E)-3-[4-[4-[4-[[4-[2-chloro-4-[(2,6-dioxoazepan-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite (CID 177355653) is [6-[3-[(E)-3-[4-[4-[4-[[4-[2-chloro-4-[(2,6-dioxoazepan-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite.

What is the SMILES notation for [6-[3-[(E)-3-[4-[4-[4-[[4-[2-chloro-4-[(2,6-dioxoazepan-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite?

The canonical SMILES for [6-[3-[(E)-3-[4-[4-[4-[[4-[2-chloro-4-[(2,6-dioxoazepan-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite is COCc1nc2ccc(-c3ccnc(C)c3/C=C(\C)C(C)N3CCC(c4ccc(C(=O)N5CCC(CN6CCN(c7ccc(NC8CCC(=O)CNC8=O)cc7Cl)CC6)CC5)cc4)CC3)cc2n1SF.

What is the InChIKey of [6-[3-[(E)-3-[4-[4-[4-[[4-[2-chloro-4-[(2,6-dioxoazepan-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite?

The InChIKey is IYMNNOBAISBPCL-OZMGXUMRSA-N. The full InChI is InChI=1S/C54H65ClFN9O4S/c1-35(29-46-36(2)57-20-15-45(46)42-9-12-48-51(30-42)65(70-56)52(60-48)34-69-4)37(3)62-23-18-40(19-24-62)39-5-7-41(8-6-39)54(68)64-21-16-38(17-22-64)33-61-25-27-63(28-26-61)50-14-10-43(31-47(50)55)59-49-13-11-44(66)32-58-53(49)67/h5-10,12,14-15,20,29-31,37-38,40,49,59H,11,13,16-19,21-28,32-34H2,1-4H3,(H,58,67)/b35-29+.

What are the key properties of [6-[3-[(E)-3-[4-[4-[4-[[4-[2-chloro-4-[(2,6-dioxoazepan-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite?

[6-[3-[(E)-3-[4-[4-[4-[[4-[2-chloro-4-[(2,6-dioxoazepan-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite has a molecular weight of 990.69 g/mol, XLogP of 9.19, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-[(E)-3-[4-[4-[4-[[4-[2-chloro-4-[(2,6-dioxoazepan-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2-(methoxymethyl)benzimidazol-1-yl] thiohypofluorite is sourced from PubChem (CID 177355653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).