ethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane

C17H23ClFN3O2 — CID 144524193

IUPACethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane
SMILESCC1CCCC1.CCOC(=O)CCNc1nc(Cl)c(C#N)cc1F
InChIInChI=1S/C11H11ClFN3O2.C6H12/c1-2-18-9(17)3-4-15-11-8(13)5-7(6-14)10(12)16-11;1-6-4-2-3-5-6/h5H,2-4H2,1H3,(H,15,16);6H,2-5H2,1H3
InChIKeyZGZFYHZVEHBTGF-UHFFFAOYSA-N
MW355.84 g/mol
LogP4.31
Rot. Bonds5

About ethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane

ethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane (PubChem CID 144524193) has the molecular formula C17H23ClFN3O2 and a molecular weight of 355.84 g/mol. Its IUPAC name is ethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane.

Molecular Properties

Compound Nameethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane
PubChem CID144524193
Molecular FormulaC17H23ClFN3O2
Molecular Weight355.84 g/mol
Exact Mass355.15
IUPAC Nameethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane
SMILESCC1CCCC1.CCOC(=O)CCNc1nc(Cl)c(C#N)cc1F
InChIInChI=1S/C11H11ClFN3O2.C6H12/c1-2-18-9(17)3-4-15-11-8(13)5-7(6-14)10(12)16-11;1-6-4-2-3-5-6/h5H,2-4H2,1H3,(H,15,16);6H,2-5H2,1H3
InChIKeyZGZFYHZVEHBTGF-UHFFFAOYSA-N
XLogP4.31
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-4-cyclopentylpentanoate
CID 154505737
2-chloro-6-(cyclopropylmethylamino)-5-fluoropyridine-3-carbonitrile
CID 164663167
ethyl 3-(3-chloro-4-cyanoanilino)propanoate
CID 43365474
ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate
CID 79076101
ethyl 3-(5-chloro-2-fluoroanilino)propanoate
CID 43438452
ethyl 5-chloro-6-[[3-(4-methylpiperidin-1-yl)-3-oxopropyl]amino]pyridine-3-carboxylate
CID 59242143
6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile
CID 130402631
tert-butyl N-[(1S)-2-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-hydroxypropyl]carbamate
CID 152815387
ethyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]propanoate
CID 62481737
ethyl 3-(3-chloro-5-fluoroanilino)propanoate
CID 107364886
ethyl 3-[(6-cyano-2-pyridinyl)amino]propanoate
CID 64589745
N-[3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]cyclohexyl]pyridine-2-carboxamide
CID 155476798

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane?
The IUPAC name of ethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane (CID 144524193) is ethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane.
What is the SMILES notation for ethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane?
The canonical SMILES for ethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane is CC1CCCC1.CCOC(=O)CCNc1nc(Cl)c(C#N)cc1F.
What is the InChIKey of ethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane?
The InChIKey is ZGZFYHZVEHBTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O2.C6H12/c1-2-18-9(17)3-4-15-11-8(13)5-7(6-14)10(12)16-11;1-6-4-2-3-5-6/h5H,2-4H2,1H3,(H,15,16);6H,2-5H2,1H3.
What are the key properties of ethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane?
ethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane has a molecular weight of 355.84 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]propanoate;methylcyclopentane is sourced from PubChem (CID 144524193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).