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

C13H12F3N3O2 — CID 79874530

IUPAC2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclopropylpropanoic acid
SMILESCC(Nc1nc(C(F)(F)F)ccc1C#N)(C(=O)O)C1CC1
InChIInChI=1S/C13H12F3N3O2/c1-12(11(20)21,8-3-4-8)19-10-7(6-17)2-5-9(18-10)13(14,15)16/h2,5,8H,3-4H2,1H3,(H,18,19)(H,20,21)
InChIKeyKXIIUIFEMLFEES-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.64
Rot. Bonds4

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

2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclopropylpropanoic acid (PubChem CID 79874530) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclopropylpropanoic acid
PubChem CID79874530
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclopropylpropanoic acid
SMILESCC(Nc1nc(C(F)(F)F)ccc1C#N)(C(=O)O)C1CC1
InChIInChI=1S/C13H12F3N3O2/c1-12(11(20)21,8-3-4-8)19-10-7(6-17)2-5-9(18-10)13(14,15)16/h2,5,8H,3-4H2,1H3,(H,18,19)(H,20,21)
InChIKeyKXIIUIFEMLFEES-UHFFFAOYSA-N
XLogP2.64
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclopropylpropanoic acid?
The IUPAC name of 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclopropylpropanoic acid (CID 79874530) is 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclopropylpropanoic acid.
What is the SMILES notation for 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclopropylpropanoic acid?
The canonical SMILES for 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclopropylpropanoic acid is CC(Nc1nc(C(F)(F)F)ccc1C#N)(C(=O)O)C1CC1.
What is the InChIKey of 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclopropylpropanoic acid?
The InChIKey is KXIIUIFEMLFEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-12(11(20)21,8-3-4-8)19-10-7(6-17)2-5-9(18-10)13(14,15)16/h2,5,8H,3-4H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclopropylpropanoic acid?
2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclopropylpropanoic acid has a molecular weight of 299.25 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclopropylpropanoic acid is sourced from PubChem (CID 79874530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).