(E)-2-[(6-ethyl-5-fluoropyridine-2-carbonyl)amino]but-2-enoic acid

C12H13FN2O3 — CID 157399466

IUPAC(E)-2-[(6-ethyl-5-fluoropyridine-2-carbonyl)amino]but-2-enoic acid
SMILESC/C=C(/NC(=O)c1ccc(F)c(CC)n1)C(=O)O
InChIInChI=1S/C12H13FN2O3/c1-3-8-7(13)5-6-10(14-8)11(16)15-9(4-2)12(17)18/h4-6H,3H2,1-2H3,(H,15,16)(H,17,18)/b9-4+
InChIKeySIMDGAIBEHXRPO-RUDMXATFSA-N
MW252.25 g/mol
LogP1.50
Rot. Bonds4

About (E)-2-[(6-ethyl-5-fluoropyridine-2-carbonyl)amino]but-2-enoic acid

(E)-2-[(6-ethyl-5-fluoropyridine-2-carbonyl)amino]but-2-enoic acid (PubChem CID 157399466) has the molecular formula C12H13FN2O3 and a molecular weight of 252.25 g/mol. Its IUPAC name is (E)-2-[(6-ethyl-5-fluoropyridine-2-carbonyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(6-ethyl-5-fluoropyridine-2-carbonyl)amino]but-2-enoic acid
PubChem CID157399466
Molecular FormulaC12H13FN2O3
Molecular Weight252.25 g/mol
Exact Mass252.09
IUPAC Name(E)-2-[(6-ethyl-5-fluoropyridine-2-carbonyl)amino]but-2-enoic acid
SMILESC/C=C(/NC(=O)c1ccc(F)c(CC)n1)C(=O)O
InChIInChI=1S/C12H13FN2O3/c1-3-8-7(13)5-6-10(14-8)11(16)15-9(4-2)12(17)18/h4-6H,3H2,1-2H3,(H,15,16)(H,17,18)/b9-4+
InChIKeySIMDGAIBEHXRPO-RUDMXATFSA-N
XLogP1.50
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(6-ethyl-5-fluoropyridine-2-carbonyl)amino]-3-hydroxybutanoate
CID 158544624
(2S)-2-[[(Z)-2-[[5-fluoro-6-[(hydroxymethylamino)methyl]pyridine-2-carbonyl]amino]-1-hydroxybut-2-enyl]amino]-3-methylbutanoic acid
CID 138486057
(E)-2-benzamidobut-2-enoic acid
CID 15472529
6-chloro-5-fluoropyridine-2-carbohydrazide
CID 151281467
methyl 5-fluoro-6-(hydroxymethyl)pyridine-2-carboxylate
CID 130063891
6-ethyl-5-fluoropyridin-2-amine
CID 153053935
(E)-2-[[[5-fluoro-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]-hydroxymethyl]amino]but-2-enoic acid
CID 163965296
ethyl 6-chloro-5-fluoropyridine-2-carboxylate
CID 46311494
5-ethyl-N,6-dimethylpyridine-2-carboxamide
CID 166088986
(E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid
CID 134999815
N-(aminomethyl)-5-fluoro-6-phenylpyridine-2-carboxamide
CID 145227810
6-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]pyridine-2-carboxylic acid
CID 107464399

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(6-ethyl-5-fluoropyridine-2-carbonyl)amino]but-2-enoic acid?
The IUPAC name of (E)-2-[(6-ethyl-5-fluoropyridine-2-carbonyl)amino]but-2-enoic acid (CID 157399466) is (E)-2-[(6-ethyl-5-fluoropyridine-2-carbonyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-2-[(6-ethyl-5-fluoropyridine-2-carbonyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-2-[(6-ethyl-5-fluoropyridine-2-carbonyl)amino]but-2-enoic acid is C/C=C(/NC(=O)c1ccc(F)c(CC)n1)C(=O)O.
What is the InChIKey of (E)-2-[(6-ethyl-5-fluoropyridine-2-carbonyl)amino]but-2-enoic acid?
The InChIKey is SIMDGAIBEHXRPO-RUDMXATFSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-3-8-7(13)5-6-10(14-8)11(16)15-9(4-2)12(17)18/h4-6H,3H2,1-2H3,(H,15,16)(H,17,18)/b9-4+.
What are the key properties of (E)-2-[(6-ethyl-5-fluoropyridine-2-carbonyl)amino]but-2-enoic acid?
(E)-2-[(6-ethyl-5-fluoropyridine-2-carbonyl)amino]but-2-enoic acid has a molecular weight of 252.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(6-ethyl-5-fluoropyridine-2-carbonyl)amino]but-2-enoic acid is sourced from PubChem (CID 157399466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).