2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H11F3N4O2 — CID 80508114

IUPAC2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1nnc(NC(C)(C(=O)O)C(F)(F)F)c(C#N)c1C
InChIInChI=1S/C11H11F3N4O2/c1-5-6(2)17-18-8(7(5)4-15)16-10(3,9(19)20)11(12,13)14/h1-3H3,(H,16,18)(H,19,20)
InChIKeyIIJHWOVUKOSMOQ-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.78
Rot. Bonds3

About 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 80508114) has the molecular formula C11H11F3N4O2 and a molecular weight of 288.23 g/mol. Its IUPAC name is 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID80508114
Molecular FormulaC11H11F3N4O2
Molecular Weight288.23 g/mol
Exact Mass288.08
IUPAC Name2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1nnc(NC(C)(C(=O)O)C(F)(F)F)c(C#N)c1C
InChIInChI=1S/C11H11F3N4O2/c1-5-6(2)17-18-8(7(5)4-15)16-10(3,9(19)20)11(12,13)14/h1-3H3,(H,16,18)(H,19,20)
InChIKeyIIJHWOVUKOSMOQ-UHFFFAOYSA-N
XLogP1.78
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 80508114) is 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is Cc1nnc(NC(C)(C(=O)O)C(F)(F)F)c(C#N)c1C.
What is the InChIKey of 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is IIJHWOVUKOSMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2/c1-5-6(2)17-18-8(7(5)4-15)16-10(3,9(19)20)11(12,13)14/h1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 288.23 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 80508114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).