ethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate

C12H13F2N3O2 — CID 133106905

IUPACethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(C#N)c(CN)cc1C(F)F
InChIInChI=1S/C12H13F2N3O2/c1-2-19-11(18)4-9-8(12(13)14)3-7(5-15)10(6-16)17-9/h3,12H,2,4-5,15H2,1H3
InChIKeyBEOKSLVABPCGGI-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.46
Rot. Bonds5

About ethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate

ethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate (PubChem CID 133106905) has the molecular formula C12H13F2N3O2 and a molecular weight of 269.25 g/mol. Its IUPAC name is ethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate
PubChem CID133106905
Molecular FormulaC12H13F2N3O2
Molecular Weight269.25 g/mol
Exact Mass269.10
IUPAC Nameethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(C#N)c(CN)cc1C(F)F
InChIInChI=1S/C12H13F2N3O2/c1-2-19-11(18)4-9-8(12(13)14)3-7(5-15)10(6-16)17-9/h3,12H,2,4-5,15H2,1H3
InChIKeyBEOKSLVABPCGGI-UHFFFAOYSA-N
XLogP1.46
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[6-cyano-5-(difluoromethyl)-3-hydroxy-2-pyridinyl]acetate
CID 134672370
ethyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 134685014
ethyl 2-[6-chloro-2-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134685788
3-(aminomethyl)-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-2-carbonitrile
CID 130078808
ethyl 2-[5-chloro-6-cyano-4-(difluoromethyl)-2-pyridinyl]acetate
CID 171029621
ethyl 2-[3-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
CID 134686580
ethyl 2-[2-cyano-6-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134686578
ethyl 2-[2-cyano-6-(difluoromethyl)-5-iodo-3-pyridinyl]acetate
CID 134674384
ethyl 2-[6-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682247
ethyl 2-[3-cyano-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 134674392
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 133104334
ethyl 2-[2-cyano-6-(difluoromethyl)-3-methyl-4-pyridinyl]acetate
CID 134684145

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate (CID 133106905) is ethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate is CCOC(=O)Cc1nc(C#N)c(CN)cc1C(F)F.
What is the InChIKey of ethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate?
The InChIKey is BEOKSLVABPCGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2/c1-2-19-11(18)4-9-8(12(13)14)3-7(5-15)10(6-16)17-9/h3,12H,2,4-5,15H2,1H3.
What are the key properties of ethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate?
ethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate has a molecular weight of 269.25 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 133106905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).