N-[6-[2-[4-[[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-4-ethynyl-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C42H43BrF6N8O2 — CID 144888905

About N-[6-[2-[4-[[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-4-ethynyl-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[6-[2-[4-[[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-4-ethynyl-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 144888905) has the molecular formula C42H43BrF6N8O2 and a molecular weight of 885.75 g/mol. Its IUPAC name is N-[6-[2-[4-[[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-4-ethynyl-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-[2-[4-[[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-4-ethynyl-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 144888905
• Molecular Formula: C42H43BrF6N8O2
• Molecular Weight: 885.75 g/mol
• Exact Mass: 884.26
• IUPAC Name: N-[6-[2-[4-[[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-4-ethynyl-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: C#Cc1cc(CCN2CCN(Cc3ccc(C(=O)Nc4cc(Br)ccn4)cc3C(F)(F)F)CC2)nc(NC(=O)c2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C42H43BrF6N8O2/c1-3-28-21-34(51-38(22-28)53-40(59)30-6-8-31(36(24-30)42(47,48)49)26-56-17-13-54(4-2)14-18-56)10-12-55-15-19-57(20-16-55)27-32-7-5-29(23-35(32)41(44,45)46)39(58)52-37-25-33(43)9-11-50-37/h1,5-9,11,21-25H,4,10,12-20,26-27H2,2H3,(H,50,52,58)(H,51,53,59)
• InChIKey: DDSHWEQQCADUIS-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 96.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.75
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[4-[[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-4-ethynyl-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[6-[2-[4-[[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-4-ethynyl-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 144888905) is N-[6-[2-[4-[[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-4-ethynyl-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[6-[2-[4-[[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-4-ethynyl-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-[2-[4-[[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-4-ethynyl-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is C#Cc1cc(CCN2CCN(Cc3ccc(C(=O)Nc4cc(Br)ccn4)cc3C(F)(F)F)CC2)nc(NC(=O)c2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)c1.

What is the InChIKey of N-[6-[2-[4-[[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-4-ethynyl-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is DDSHWEQQCADUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43BrF6N8O2/c1-3-28-21-34(51-38(22-28)53-40(59)30-6-8-31(36(24-30)42(47,48)49)26-56-17-13-54(4-2)14-18-56)10-12-55-15-19-57(20-16-55)27-32-7-5-29(23-35(32)41(44,45)46)39(58)52-37-25-33(43)9-11-50-37/h1,5-9,11,21-25H,4,10,12-20,26-27H2,2H3,(H,50,52,58)(H,51,53,59).

What are the key properties of N-[6-[2-[4-[[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-4-ethynyl-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[6-[2-[4-[[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-4-ethynyl-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 885.75 g/mol, XLogP of 7.26, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-[4-[[4-[(4-bromo-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-4-ethynyl-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 144888905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).