1-butan-2-yl-5-N-ethyl-3-N-[(5-fluoro-2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide

C21H26FN3O3 — CID 45177115

IUPAC1-butan-2-yl-5-N-ethyl-3-N-[(5-fluoro-2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
SMILESCCNC(=O)c1cn(C(C)CC)cc(C(=O)NCc2cc(F)ccc2C)c1=O
InChIInChI=1S/C21H26FN3O3/c1-5-14(4)25-11-17(20(27)23-6-2)19(26)18(12-25)21(28)24-10-15-9-16(22)8-7-13(15)3/h7-9,11-12,14H,5-6,10H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyAGMXMUXTYONVPC-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.95
Rot. Bonds7

About 1-butan-2-yl-5-N-ethyl-3-N-[(5-fluoro-2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide

1-butan-2-yl-5-N-ethyl-3-N-[(5-fluoro-2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide (PubChem CID 45177115) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-butan-2-yl-5-N-ethyl-3-N-[(5-fluoro-2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name1-butan-2-yl-5-N-ethyl-3-N-[(5-fluoro-2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
PubChem CID45177115
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name1-butan-2-yl-5-N-ethyl-3-N-[(5-fluoro-2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
SMILESCCNC(=O)c1cn(C(C)CC)cc(C(=O)NCc2cc(F)ccc2C)c1=O
InChIInChI=1S/C21H26FN3O3/c1-5-14(4)25-11-17(20(27)23-6-2)19(26)18(12-25)21(28)24-10-15-9-16(22)8-7-13(15)3/h7-9,11-12,14H,5-6,10H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyAGMXMUXTYONVPC-UHFFFAOYSA-N
XLogP2.95
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-N-ethyl-3-N-[(5-fluoro-2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide?
The IUPAC name of 1-butan-2-yl-5-N-ethyl-3-N-[(5-fluoro-2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide (CID 45177115) is 1-butan-2-yl-5-N-ethyl-3-N-[(5-fluoro-2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide.
What is the SMILES notation for 1-butan-2-yl-5-N-ethyl-3-N-[(5-fluoro-2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide?
The canonical SMILES for 1-butan-2-yl-5-N-ethyl-3-N-[(5-fluoro-2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide is CCNC(=O)c1cn(C(C)CC)cc(C(=O)NCc2cc(F)ccc2C)c1=O.
What is the InChIKey of 1-butan-2-yl-5-N-ethyl-3-N-[(5-fluoro-2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide?
The InChIKey is AGMXMUXTYONVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-5-14(4)25-11-17(20(27)23-6-2)19(26)18(12-25)21(28)24-10-15-9-16(22)8-7-13(15)3/h7-9,11-12,14H,5-6,10H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of 1-butan-2-yl-5-N-ethyl-3-N-[(5-fluoro-2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide?
1-butan-2-yl-5-N-ethyl-3-N-[(5-fluoro-2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide has a molecular weight of 387.46 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-N-ethyl-3-N-[(5-fluoro-2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide is sourced from PubChem (CID 45177115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).