ethyl 3-[[5-[2-(bromomethyl)-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoate

C18H17BrF2N2O3 — CID 86674272

IUPACethyl 3-[[5-[2-(bromomethyl)-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(-c2cc(F)c(F)cc2CBr)cn1
InChIInChI=1S/C18H17BrF2N2O3/c1-2-26-17(24)5-6-22-18(25)16-4-3-11(10-23-16)13-8-15(21)14(20)7-12(13)9-19/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,22,25)
InChIKeyVVIZSNOTSUFMOG-UHFFFAOYSA-N
MW427.25 g/mol
LogP3.60
Rot. Bonds7

About ethyl 3-[[5-[2-(bromomethyl)-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoate

ethyl 3-[[5-[2-(bromomethyl)-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoate (PubChem CID 86674272) has the molecular formula C18H17BrF2N2O3 and a molecular weight of 427.25 g/mol. Its IUPAC name is ethyl 3-[[5-[2-(bromomethyl)-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-[2-(bromomethyl)-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoate
PubChem CID86674272
Molecular FormulaC18H17BrF2N2O3
Molecular Weight427.25 g/mol
Exact Mass426.04
IUPAC Nameethyl 3-[[5-[2-(bromomethyl)-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(-c2cc(F)c(F)cc2CBr)cn1
InChIInChI=1S/C18H17BrF2N2O3/c1-2-26-17(24)5-6-22-18(25)16-4-3-11(10-23-16)13-8-15(21)14(20)7-12(13)9-19/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,22,25)
InChIKeyVVIZSNOTSUFMOG-UHFFFAOYSA-N
XLogP3.60
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[2-(bromomethyl)-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[5-[2-(bromomethyl)-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoate (CID 86674272) is ethyl 3-[[5-[2-(bromomethyl)-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[5-[2-(bromomethyl)-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[5-[2-(bromomethyl)-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ccc(-c2cc(F)c(F)cc2CBr)cn1.
What is the InChIKey of ethyl 3-[[5-[2-(bromomethyl)-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoate?
The InChIKey is VVIZSNOTSUFMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N2O3/c1-2-26-17(24)5-6-22-18(25)16-4-3-11(10-23-16)13-8-15(21)14(20)7-12(13)9-19/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,22,25).
What are the key properties of ethyl 3-[[5-[2-(bromomethyl)-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoate?
ethyl 3-[[5-[2-(bromomethyl)-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoate has a molecular weight of 427.25 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-[2-(bromomethyl)-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 86674272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).