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

IUPACethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate
SMILESCCOC(=O)C(CCCCN)CC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C#N)c2ccccc12
InChIInChI=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
InChIKeyKORHJECGWANJCT-UHFFFAOYSA-N
MW579.47 g/mol
LogP5.61
Rot. Bonds12

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 Nameethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate
PubChem CID159196077
Molecular FormulaC25H25BrF2N4O3S
Molecular Weight579.47 g/mol
Exact Mass578.08
IUPAC Nameethyl 6-amino-2-[3-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-3,3-difluoro-2-oxopropyl]hexanoate
SMILESCCOC(=O)C(CCCCN)CC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C#N)c2ccccc12
InChIInChI=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
InChIKeyKORHJECGWANJCT-UHFFFAOYSA-N
XLogP5.61
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.47
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).