4-(4-ethynyl-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxamide

C15H12FN3O2 — CID 11403394

IUPAC4-(4-ethynyl-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxamide
SMILESC#Cc1ccc(Nc2cc(=O)n(C)cc2C(N)=O)c(F)c1
InChIInChI=1S/C15H12FN3O2/c1-3-9-4-5-12(11(16)6-9)18-13-7-14(20)19(2)8-10(13)15(17)21/h1,4-8,18H,2H3,(H2,17,21)
InChIKeyXTHVWVXPQFNIMZ-UHFFFAOYSA-N
MW285.28 g/mol
LogP1.35
Rot. Bonds3

About 4-(4-ethynyl-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxamide

4-(4-ethynyl-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 11403394) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 4-(4-ethynyl-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-(4-ethynyl-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID11403394
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name4-(4-ethynyl-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxamide
SMILESC#Cc1ccc(Nc2cc(=O)n(C)cc2C(N)=O)c(F)c1
InChIInChI=1S/C15H12FN3O2/c1-3-9-4-5-12(11(16)6-9)18-13-7-14(20)19(2)8-10(13)15(17)21/h1,4-8,18H,2H3,(H2,17,21)
InChIKeyXTHVWVXPQFNIMZ-UHFFFAOYSA-N
XLogP1.35
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(4-ethynyl-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of 4-(4-ethynyl-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxamide (CID 11403394) is 4-(4-ethynyl-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 4-(4-ethynyl-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for 4-(4-ethynyl-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxamide is C#Cc1ccc(Nc2cc(=O)n(C)cc2C(N)=O)c(F)c1.
What is the InChIKey of 4-(4-ethynyl-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is XTHVWVXPQFNIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c1-3-9-4-5-12(11(16)6-9)18-13-7-14(20)19(2)8-10(13)15(17)21/h1,4-8,18H,2H3,(H2,17,21).
What are the key properties of 4-(4-ethynyl-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxamide?
4-(4-ethynyl-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 285.28 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethynyl-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 11403394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).