ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(5-fluoro-2-pyridinyl)imino]propanoate

C16H13Cl2F2N3O2 — CID 54546627

IUPACethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(5-fluoro-2-pyridinyl)imino]propanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cn1)Cc1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C16H13Cl2F2N3O2/c1-2-25-16(24)10(7-21-13-4-3-11(19)8-22-13)5-9-6-12(20)15(18)23-14(9)17/h3-4,6-8,10H,2,5H2,1H3/b21-7+
InChIKeyZGYRKFWCFHMIAD-QPSGOUHRSA-N
MW388.20 g/mol
LogP4.19
Rot. Bonds6

About ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(5-fluoro-2-pyridinyl)imino]propanoate

ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(5-fluoro-2-pyridinyl)imino]propanoate (PubChem CID 54546627) has the molecular formula C16H13Cl2F2N3O2 and a molecular weight of 388.20 g/mol. Its IUPAC name is ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(5-fluoro-2-pyridinyl)imino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(5-fluoro-2-pyridinyl)imino]propanoate
PubChem CID54546627
Molecular FormulaC16H13Cl2F2N3O2
Molecular Weight388.20 g/mol
Exact Mass387.04
IUPAC Nameethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(5-fluoro-2-pyridinyl)imino]propanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cn1)Cc1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C16H13Cl2F2N3O2/c1-2-25-16(24)10(7-21-13-4-3-11(19)8-22-13)5-9-6-12(20)15(18)23-14(9)17/h3-4,6-8,10H,2,5H2,1H3/b21-7+
InChIKeyZGYRKFWCFHMIAD-QPSGOUHRSA-N
XLogP4.19
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.20
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(5-fluoro-2-pyridinyl)imino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

3-(6-Amino-5-chloro-3-pyridinyl)-2-[[[3-(6-amino-5-chloro-3-pyridinyl)-2-carboxypropyl]diselanyl]methyl]propanoic acid
CID 66563352
Ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-propanoylselanylpropanoate
CID 66563231
Ethyl 2-[(6-amino-5-chloro-3-pyridinyl)methyl]-3-propanoylselanylpropanoate
CID 66563346
Ethyl 3-(2-chloropyridin-3-yl)propanoate
CID 23157117
3-(3-Chlorobenzyl)-1-(3-fluoropyridin-2-yl)piperidine-3-carboxylic acid
CID 56867135
Ethyl 7-chloro-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 10785082
Ethyl(3-chloro-6-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-2,5-difluoro-4-pyridinyl)acetate
CID 23000565
Ethyl(5-chloro-2-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-3-fluoro-4-pyridinyl)acetate
CID 23000570
Ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(4-fluorophenyl)iminopropanoate
CID 53825440
Ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(3-fluoro-4-pyridinyl)imino]propanoate
CID 54050724
Ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-phenyliminopropanoate
CID 54270432
7-{[5-(4-Fluoro-phenyl)-pyridin-2-yl]-pyridin-2-yl-amino}-heptanoic acid ethyl ester
CID 58545049

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(5-fluoro-2-pyridinyl)imino]propanoate?
The IUPAC name of ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(5-fluoro-2-pyridinyl)imino]propanoate (CID 54546627) is ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(5-fluoro-2-pyridinyl)imino]propanoate.
What is the SMILES notation for ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(5-fluoro-2-pyridinyl)imino]propanoate?
The canonical SMILES for ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(5-fluoro-2-pyridinyl)imino]propanoate is CCOC(=O)C(/C=N/c1ccc(F)cn1)Cc1cc(F)c(Cl)nc1Cl.
What is the InChIKey of ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(5-fluoro-2-pyridinyl)imino]propanoate?
The InChIKey is ZGYRKFWCFHMIAD-QPSGOUHRSA-N. The full InChI is InChI=1S/C16H13Cl2F2N3O2/c1-2-25-16(24)10(7-21-13-4-3-11(19)8-22-13)5-9-6-12(20)15(18)23-14(9)17/h3-4,6-8,10H,2,5H2,1H3/b21-7+.
What are the key properties of ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(5-fluoro-2-pyridinyl)imino]propanoate?
ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(5-fluoro-2-pyridinyl)imino]propanoate has a molecular weight of 388.20 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(5-fluoro-2-pyridinyl)imino]propanoate is sourced from PubChem (CID 54546627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).