fluoro 3-[(3-cyano-5-methyl-2-pyridinyl)-ethylamino]propanoate

C12H14FN3O2 — CID 142107539

IUPACfluoro 3-[(3-cyano-5-methyl-2-pyridinyl)-ethylamino]propanoate
SMILESCCN(CCC(=O)OF)c1ncc(C)cc1C#N
InChIInChI=1S/C12H14FN3O2/c1-3-16(5-4-11(17)18-13)12-10(7-14)6-9(2)8-15-12/h6,8H,3-5H2,1-2H3
InChIKeyPARDTGLAVRROFC-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.91
Rot. Bonds5

About fluoro 3-[(3-cyano-5-methyl-2-pyridinyl)-ethylamino]propanoate

fluoro 3-[(3-cyano-5-methyl-2-pyridinyl)-ethylamino]propanoate (PubChem CID 142107539) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is fluoro 3-[(3-cyano-5-methyl-2-pyridinyl)-ethylamino]propanoate.

Molecular Properties

Compound Namefluoro 3-[(3-cyano-5-methyl-2-pyridinyl)-ethylamino]propanoate
PubChem CID142107539
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Namefluoro 3-[(3-cyano-5-methyl-2-pyridinyl)-ethylamino]propanoate
SMILESCCN(CCC(=O)OF)c1ncc(C)cc1C#N
InChIInChI=1S/C12H14FN3O2/c1-3-16(5-4-11(17)18-13)12-10(7-14)6-9(2)8-15-12/h6,8H,3-5H2,1-2H3
InChIKeyPARDTGLAVRROFC-UHFFFAOYSA-N
XLogP1.91
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 12463145
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CID 24708781
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CID 62004653
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CID 122145682
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CID 125137240
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CID 57456789
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CID 57960554
CID 57960554

Frequently Asked Questions

What is the IUPAC name of fluoro 3-[(3-cyano-5-methyl-2-pyridinyl)-ethylamino]propanoate?
The IUPAC name of fluoro 3-[(3-cyano-5-methyl-2-pyridinyl)-ethylamino]propanoate (CID 142107539) is fluoro 3-[(3-cyano-5-methyl-2-pyridinyl)-ethylamino]propanoate.
What is the SMILES notation for fluoro 3-[(3-cyano-5-methyl-2-pyridinyl)-ethylamino]propanoate?
The canonical SMILES for fluoro 3-[(3-cyano-5-methyl-2-pyridinyl)-ethylamino]propanoate is CCN(CCC(=O)OF)c1ncc(C)cc1C#N.
What is the InChIKey of fluoro 3-[(3-cyano-5-methyl-2-pyridinyl)-ethylamino]propanoate?
The InChIKey is PARDTGLAVRROFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-3-16(5-4-11(17)18-13)12-10(7-14)6-9(2)8-15-12/h6,8H,3-5H2,1-2H3.
What are the key properties of fluoro 3-[(3-cyano-5-methyl-2-pyridinyl)-ethylamino]propanoate?
fluoro 3-[(3-cyano-5-methyl-2-pyridinyl)-ethylamino]propanoate has a molecular weight of 251.26 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-[(3-cyano-5-methyl-2-pyridinyl)-ethylamino]propanoate is sourced from PubChem (CID 142107539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).