ethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate

C25H25BrF2N4O3S — CID 159196077

About ethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate

ethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate (PubChem CID 159196077) has the molecular formula C25H25BrF2N4O3S and a molecular weight of 579.47 g/mol. Its IUPAC name is ethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate
• PubChem CID: 159196077
• Molecular Formula: C25H25BrF2N4O3S
• Molecular Weight: 579.47 g/mol
• Exact Mass: 578.08
• IUPAC Name: ethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate
• SMILES: CCOC(=O)C(CCCCN)CC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C#N)c2ccccc12
• InChI: InChI=1S/C25H25BrF2N4O3S/c1-2-35-23(34)16(7-5-6-12-29)13-21(33)25(27,28)36-24-31-15-22(26)32(24)20-11-10-17(14-30)18-8-3-4-9-19(18)20/h3-4,8-11,15-16H,2,5-7,12-13,29H2,1H3
• InChIKey: KORHJECGWANJCT-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 111.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.47
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate?

The IUPAC name of ethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate (CID 159196077) is ethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate.

What is the SMILES notation for ethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate?

The canonical SMILES for ethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate is CCOC(=O)C(CCCCN)CC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C#N)c2ccccc12.

What is the InChIKey of ethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate?

The InChIKey is KORHJECGWANJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrF2N4O3S/c1-2-35-23(34)16(7-5-6-12-29)13-21(33)25(27,28)36-24-31-15-22(26)32(24)20-11-10-17(14-30)18-8-3-4-9-19(18)20/h3-4,8-11,15-16H,2,5-7,12-13,29H2,1H3.

What are the key properties of ethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate?

ethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate has a molecular weight of 579.47 g/mol, XLogP of 5.61, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate is sourced from PubChem (CID 159196077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).