5-ethanimidoyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-6-(2-morpholin-4-ylethylamino)-1H-pyridin-4-one

C20H22F4N4O3 — CID 154613481

IUPAC5-ethanimidoyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-6-(2-morpholin-4-ylethylamino)-1H-pyridin-4-one
SMILES[H]/N=C(\C)c1c(NCCN2CCOCC2)[nH]c(-c2cccc(C(F)(F)F)c2F)c(O)c1=O
InChIInChI=1S/C20H22F4N4O3/c1-11(25)14-17(29)18(30)16(12-3-2-4-13(15(12)21)20(22,23)24)27-19(14)26-5-6-28-7-9-31-10-8-28/h2-4,25,30H,5-10H2,1H3,(H2,26,27,29)/b25-11+
InChIKeyIGUWZQCAYSJEMQ-OPEKNORGSA-N
MW442.41 g/mol
LogP3.04
Rot. Bonds6

About 5-ethanimidoyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-6-(2-morpholin-4-ylethylamino)-1H-pyridin-4-one

5-ethanimidoyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-6-(2-morpholin-4-ylethylamino)-1H-pyridin-4-one (PubChem CID 154613481) has the molecular formula C20H22F4N4O3 and a molecular weight of 442.41 g/mol. Its IUPAC name is 5-ethanimidoyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-6-(2-morpholin-4-ylethylamino)-1H-pyridin-4-one.

Molecular Properties

Compound Name5-ethanimidoyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-6-(2-morpholin-4-ylethylamino)-1H-pyridin-4-one
PubChem CID154613481
Molecular FormulaC20H22F4N4O3
Molecular Weight442.41 g/mol
Exact Mass442.16
IUPAC Name5-ethanimidoyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-6-(2-morpholin-4-ylethylamino)-1H-pyridin-4-one
SMILES[H]/N=C(\C)c1c(NCCN2CCOCC2)[nH]c(-c2cccc(C(F)(F)F)c2F)c(O)c1=O
InChIInChI=1S/C20H22F4N4O3/c1-11(25)14-17(29)18(30)16(12-3-2-4-13(15(12)21)20(22,23)24)27-19(14)26-5-6-28-7-9-31-10-8-28/h2-4,25,30H,5-10H2,1H3,(H2,26,27,29)/b25-11+
InChIKeyIGUWZQCAYSJEMQ-OPEKNORGSA-N
XLogP3.04
TPSA101.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethanimidoyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-6-(2-morpholin-4-ylethylamino)-1H-pyridin-4-one?
The IUPAC name of 5-ethanimidoyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-6-(2-morpholin-4-ylethylamino)-1H-pyridin-4-one (CID 154613481) is 5-ethanimidoyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-6-(2-morpholin-4-ylethylamino)-1H-pyridin-4-one.
What is the SMILES notation for 5-ethanimidoyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-6-(2-morpholin-4-ylethylamino)-1H-pyridin-4-one?
The canonical SMILES for 5-ethanimidoyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-6-(2-morpholin-4-ylethylamino)-1H-pyridin-4-one is [H]/N=C(\C)c1c(NCCN2CCOCC2)[nH]c(-c2cccc(C(F)(F)F)c2F)c(O)c1=O.
What is the InChIKey of 5-ethanimidoyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-6-(2-morpholin-4-ylethylamino)-1H-pyridin-4-one?
The InChIKey is IGUWZQCAYSJEMQ-OPEKNORGSA-N. The full InChI is InChI=1S/C20H22F4N4O3/c1-11(25)14-17(29)18(30)16(12-3-2-4-13(15(12)21)20(22,23)24)27-19(14)26-5-6-28-7-9-31-10-8-28/h2-4,25,30H,5-10H2,1H3,(H2,26,27,29)/b25-11+.
What are the key properties of 5-ethanimidoyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-6-(2-morpholin-4-ylethylamino)-1H-pyridin-4-one?
5-ethanimidoyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-6-(2-morpholin-4-ylethylamino)-1H-pyridin-4-one has a molecular weight of 442.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethanimidoyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-6-(2-morpholin-4-ylethylamino)-1H-pyridin-4-one is sourced from PubChem (CID 154613481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).