4-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)hexanoylamino]-6-fluoro-2-methyl-5-oxohexanoic acid

C25H32FN3O5 — CID 143620687

IUPAC4-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)hexanoylamino]-6-fluoro-2-methyl-5-oxohexanoic acid
SMILESCCCCC(C(=O)NC(CC(C)C(=O)O)C(=O)CF)c1c(C)cnn(Cc2ccccc2)c1=O
InChIInChI=1S/C25H32FN3O5/c1-4-5-11-19(23(31)28-20(21(30)13-26)12-16(2)25(33)34)22-17(3)14-27-29(24(22)32)15-18-9-7-6-8-10-18/h6-10,14,16,19-20H,4-5,11-13,15H2,1-3H3,(H,28,31)(H,33,34)
InChIKeyIXGJHLYOCAGCTC-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.01
Rot. Bonds13

About 4-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)hexanoylamino]-6-fluoro-2-methyl-5-oxohexanoic acid

4-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)hexanoylamino]-6-fluoro-2-methyl-5-oxohexanoic acid (PubChem CID 143620687) has the molecular formula C25H32FN3O5 and a molecular weight of 473.55 g/mol. Its IUPAC name is 4-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)hexanoylamino]-6-fluoro-2-methyl-5-oxohexanoic acid.

Molecular Properties

Compound Name4-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)hexanoylamino]-6-fluoro-2-methyl-5-oxohexanoic acid
PubChem CID143620687
Molecular FormulaC25H32FN3O5
Molecular Weight473.55 g/mol
Exact Mass473.23
IUPAC Name4-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)hexanoylamino]-6-fluoro-2-methyl-5-oxohexanoic acid
SMILESCCCCC(C(=O)NC(CC(C)C(=O)O)C(=O)CF)c1c(C)cnn(Cc2ccccc2)c1=O
InChIInChI=1S/C25H32FN3O5/c1-4-5-11-19(23(31)28-20(21(30)13-26)12-16(2)25(33)34)22-17(3)14-27-29(24(22)32)15-18-9-7-6-8-10-18/h6-10,14,16,19-20H,4-5,11-13,15H2,1-3H3,(H,28,31)(H,33,34)
InChIKeyIXGJHLYOCAGCTC-UHFFFAOYSA-N
XLogP3.01
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)hexanoylamino]-6-fluoro-2-methyl-5-oxohexanoic acid?
The IUPAC name of 4-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)hexanoylamino]-6-fluoro-2-methyl-5-oxohexanoic acid (CID 143620687) is 4-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)hexanoylamino]-6-fluoro-2-methyl-5-oxohexanoic acid.
What is the SMILES notation for 4-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)hexanoylamino]-6-fluoro-2-methyl-5-oxohexanoic acid?
The canonical SMILES for 4-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)hexanoylamino]-6-fluoro-2-methyl-5-oxohexanoic acid is CCCCC(C(=O)NC(CC(C)C(=O)O)C(=O)CF)c1c(C)cnn(Cc2ccccc2)c1=O.
What is the InChIKey of 4-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)hexanoylamino]-6-fluoro-2-methyl-5-oxohexanoic acid?
The InChIKey is IXGJHLYOCAGCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O5/c1-4-5-11-19(23(31)28-20(21(30)13-26)12-16(2)25(33)34)22-17(3)14-27-29(24(22)32)15-18-9-7-6-8-10-18/h6-10,14,16,19-20H,4-5,11-13,15H2,1-3H3,(H,28,31)(H,33,34).
What are the key properties of 4-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)hexanoylamino]-6-fluoro-2-methyl-5-oxohexanoic acid?
4-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)hexanoylamino]-6-fluoro-2-methyl-5-oxohexanoic acid has a molecular weight of 473.55 g/mol, XLogP of 3.01, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-benzyl-5-methyl-3-oxopyridazin-4-yl)hexanoylamino]-6-fluoro-2-methyl-5-oxohexanoic acid is sourced from PubChem (CID 143620687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).