ethyl 3-(1H-imidazol-5-yl)-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propanoate

C14H14F4N4O2 — CID 21198317

IUPACethyl 3-(1H-imidazol-5-yl)-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propanoate
SMILESCCOC(=O)C(Cc1cnc[nH]1)N(C)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C14H14F4N4O2/c1-3-24-14(23)8(4-7-5-19-6-20-7)22(2)11-9(15)12(17)21-13(18)10(11)16/h5-6,8H,3-4H2,1-2H3,(H,19,20)
InChIKeyZUFPRQCWXBZARW-UHFFFAOYSA-N
MW346.28 g/mol
LogP1.97
Rot. Bonds6

About ethyl 3-(1H-imidazol-5-yl)-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propanoate

ethyl 3-(1H-imidazol-5-yl)-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propanoate (PubChem CID 21198317) has the molecular formula C14H14F4N4O2 and a molecular weight of 346.28 g/mol. Its IUPAC name is ethyl 3-(1H-imidazol-5-yl)-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(1H-imidazol-5-yl)-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propanoate
PubChem CID21198317
Molecular FormulaC14H14F4N4O2
Molecular Weight346.28 g/mol
Exact Mass346.11
IUPAC Nameethyl 3-(1H-imidazol-5-yl)-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propanoate
SMILESCCOC(=O)C(Cc1cnc[nH]1)N(C)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C14H14F4N4O2/c1-3-24-14(23)8(4-7-5-19-6-20-7)22(2)11-9(15)12(17)21-13(18)10(11)16/h5-6,8H,3-4H2,1-2H3,(H,19,20)
InChIKeyZUFPRQCWXBZARW-UHFFFAOYSA-N
XLogP1.97
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 51.97
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

[(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium
CID 7015307
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 88514464
butyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 139763973
2-[docosyl(pentyl)amino]-3-hydroxypropanoic acid;ethyl 2-[acetyl(pentyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 174849570
(2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 173270920
ethyl 2-(1H-imidazol-5-ylmethylamino)propanoate
CID 62761601
(2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 67921336
2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate
CID 90700771
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid
CID 66780464
methyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate
CID 91341823

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1H-imidazol-5-yl)-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propanoate?
The IUPAC name of ethyl 3-(1H-imidazol-5-yl)-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propanoate (CID 21198317) is ethyl 3-(1H-imidazol-5-yl)-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propanoate.
What is the SMILES notation for ethyl 3-(1H-imidazol-5-yl)-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propanoate?
The canonical SMILES for ethyl 3-(1H-imidazol-5-yl)-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propanoate is CCOC(=O)C(Cc1cnc[nH]1)N(C)c1c(F)c(F)nc(F)c1F.
What is the InChIKey of ethyl 3-(1H-imidazol-5-yl)-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propanoate?
The InChIKey is ZUFPRQCWXBZARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N4O2/c1-3-24-14(23)8(4-7-5-19-6-20-7)22(2)11-9(15)12(17)21-13(18)10(11)16/h5-6,8H,3-4H2,1-2H3,(H,19,20).
What are the key properties of ethyl 3-(1H-imidazol-5-yl)-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propanoate?
ethyl 3-(1H-imidazol-5-yl)-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propanoate has a molecular weight of 346.28 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1H-imidazol-5-yl)-2-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propanoate is sourced from PubChem (CID 21198317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).