4-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methylbutanoic acid

C12H12F3N3O2 — CID 80539504

IUPAC4-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methylbutanoic acid
SMILESCC(CCNc1nc(C(F)(F)F)ccc1C#N)C(=O)O
InChIInChI=1S/C12H12F3N3O2/c1-7(11(19)20)4-5-17-10-8(6-16)2-3-9(18-10)12(13,14)15/h2-3,7H,4-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyBPARWBGQWNIXIB-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.49
Rot. Bonds5

About 4-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methylbutanoic acid

4-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methylbutanoic acid (PubChem CID 80539504) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 4-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methylbutanoic acid
PubChem CID80539504
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name4-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methylbutanoic acid
SMILESCC(CCNc1nc(C(F)(F)F)ccc1C#N)C(=O)O
InChIInChI=1S/C12H12F3N3O2/c1-7(11(19)20)4-5-17-10-8(6-16)2-3-9(18-10)12(13,14)15/h2-3,7H,4-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyBPARWBGQWNIXIB-UHFFFAOYSA-N
XLogP2.49
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methylbutanoic acid?
The IUPAC name of 4-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methylbutanoic acid (CID 80539504) is 4-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methylbutanoic acid is CC(CCNc1nc(C(F)(F)F)ccc1C#N)C(=O)O.
What is the InChIKey of 4-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methylbutanoic acid?
The InChIKey is BPARWBGQWNIXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-7(11(19)20)4-5-17-10-8(6-16)2-3-9(18-10)12(13,14)15/h2-3,7H,4-5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methylbutanoic acid?
4-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methylbutanoic acid has a molecular weight of 287.24 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 80539504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).