N-[6-(4-fluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]prop-2-ynamide

C21H17FN4O4 — CID 146575578

IUPACN-[6-(4-fluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]prop-2-ynamide
SMILESC#CC(=O)Nc1cc(-c2cc(NC)c(=O)n(C)c2)c(Oc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C21H17FN4O4/c1-4-18(27)24-16-10-15(12-9-17(23-2)21(29)26(3)11-12)20(25-19(16)28)30-14-7-5-13(22)6-8-14/h1,5-11,23H,2-3H3,(H,24,27)(H,25,28)
InChIKeyPRJSJVMCYSMHGX-UHFFFAOYSA-N
MW408.39 g/mol
LogP2.29
Rot. Bonds5

About N-[6-(4-fluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]prop-2-ynamide

N-[6-(4-fluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]prop-2-ynamide (PubChem CID 146575578) has the molecular formula C21H17FN4O4 and a molecular weight of 408.39 g/mol. Its IUPAC name is N-[6-(4-fluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]prop-2-ynamide.

Molecular Properties

Compound NameN-[6-(4-fluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]prop-2-ynamide
PubChem CID146575578
Molecular FormulaC21H17FN4O4
Molecular Weight408.39 g/mol
Exact Mass408.12
IUPAC NameN-[6-(4-fluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]prop-2-ynamide
SMILESC#CC(=O)Nc1cc(-c2cc(NC)c(=O)n(C)c2)c(Oc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C21H17FN4O4/c1-4-18(27)24-16-10-15(12-9-17(23-2)21(29)26(3)11-12)20(25-19(16)28)30-14-7-5-13(22)6-8-14/h1,5-11,23H,2-3H3,(H,24,27)(H,25,28)
InChIKeyPRJSJVMCYSMHGX-UHFFFAOYSA-N
XLogP2.29
TPSA105.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-fluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]prop-2-ynamide?
The IUPAC name of N-[6-(4-fluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]prop-2-ynamide (CID 146575578) is N-[6-(4-fluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]prop-2-ynamide.
What is the SMILES notation for N-[6-(4-fluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]prop-2-ynamide?
The canonical SMILES for N-[6-(4-fluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]prop-2-ynamide is C#CC(=O)Nc1cc(-c2cc(NC)c(=O)n(C)c2)c(Oc2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of N-[6-(4-fluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]prop-2-ynamide?
The InChIKey is PRJSJVMCYSMHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4/c1-4-18(27)24-16-10-15(12-9-17(23-2)21(29)26(3)11-12)20(25-19(16)28)30-14-7-5-13(22)6-8-14/h1,5-11,23H,2-3H3,(H,24,27)(H,25,28).
What are the key properties of N-[6-(4-fluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]prop-2-ynamide?
N-[6-(4-fluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]prop-2-ynamide has a molecular weight of 408.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-fluorophenoxy)-5-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]prop-2-ynamide is sourced from PubChem (CID 146575578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).