N-[3-(4-fluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide

C22H20FN3O3 — CID 146525125

IUPACN-[3-(4-fluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ccc(F)cc2)c1-c1cc(NC)c(=O)n(C)c1
InChIInChI=1S/C22H20FN3O3/c1-4-20(27)25-17-6-5-7-19(29-16-10-8-15(23)9-11-16)21(17)14-12-18(24-2)22(28)26(3)13-14/h4-13,24H,1H2,2-3H3,(H,25,27)
InChIKeyPEECCUNGTDTTKG-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.15
Rot. Bonds6

About N-[3-(4-fluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide

N-[3-(4-fluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide (PubChem CID 146525125) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[3-(4-fluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
PubChem CID146525125
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC NameN-[3-(4-fluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ccc(F)cc2)c1-c1cc(NC)c(=O)n(C)c1
InChIInChI=1S/C22H20FN3O3/c1-4-20(27)25-17-6-5-7-19(29-16-10-8-15(23)9-11-16)21(17)14-12-18(24-2)22(28)26(3)13-14/h4-13,24H,1H2,2-3H3,(H,25,27)
InChIKeyPEECCUNGTDTTKG-UHFFFAOYSA-N
XLogP4.15
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-(4-fluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide (CID 146525125) is N-[3-(4-fluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(4-fluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(4-fluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ccc(F)cc2)c1-c1cc(NC)c(=O)n(C)c1.
What is the InChIKey of N-[3-(4-fluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide?
The InChIKey is PEECCUNGTDTTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-4-20(27)25-17-6-5-7-19(29-16-10-8-15(23)9-11-16)21(17)14-12-18(24-2)22(28)26(3)13-14/h4-13,24H,1H2,2-3H3,(H,25,27).
What are the key properties of N-[3-(4-fluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide?
N-[3-(4-fluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide has a molecular weight of 393.42 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenoxy)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 146525125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).