5-[3-amino-6-(trifluoromethyl)-2-pyridinyl]pent-4-ynoic acid

C11H9F3N2O2 — CID 68678300

IUPAC5-[3-amino-6-(trifluoromethyl)-2-pyridinyl]pent-4-ynoic acid
SMILESNc1ccc(C(F)(F)F)nc1C#CCCC(=O)O
InChIInChI=1S/C11H9F3N2O2/c12-11(13,14)9-6-5-7(15)8(16-9)3-1-2-4-10(17)18/h5-6H,2,4,15H2,(H,17,18)
InChIKeyZYCDFWYWHJQXNL-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.90
Rot. Bonds2

About 5-[3-amino-6-(trifluoromethyl)-2-pyridinyl]pent-4-ynoic acid

5-[3-amino-6-(trifluoromethyl)-2-pyridinyl]pent-4-ynoic acid (PubChem CID 68678300) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is 5-[3-amino-6-(trifluoromethyl)-2-pyridinyl]pent-4-ynoic acid.

Molecular Properties

Compound Name5-[3-amino-6-(trifluoromethyl)-2-pyridinyl]pent-4-ynoic acid
PubChem CID68678300
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name5-[3-amino-6-(trifluoromethyl)-2-pyridinyl]pent-4-ynoic acid
SMILESNc1ccc(C(F)(F)F)nc1C#CCCC(=O)O
InChIInChI=1S/C11H9F3N2O2/c12-11(13,14)9-6-5-7(15)8(16-9)3-1-2-4-10(17)18/h5-6H,2,4,15H2,(H,17,18)
InChIKeyZYCDFWYWHJQXNL-UHFFFAOYSA-N
XLogP1.90
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-6-(trifluoromethyl)-2-pyridinyl]pent-4-ynoic acid?
The IUPAC name of 5-[3-amino-6-(trifluoromethyl)-2-pyridinyl]pent-4-ynoic acid (CID 68678300) is 5-[3-amino-6-(trifluoromethyl)-2-pyridinyl]pent-4-ynoic acid.
What is the SMILES notation for 5-[3-amino-6-(trifluoromethyl)-2-pyridinyl]pent-4-ynoic acid?
The canonical SMILES for 5-[3-amino-6-(trifluoromethyl)-2-pyridinyl]pent-4-ynoic acid is Nc1ccc(C(F)(F)F)nc1C#CCCC(=O)O.
What is the InChIKey of 5-[3-amino-6-(trifluoromethyl)-2-pyridinyl]pent-4-ynoic acid?
The InChIKey is ZYCDFWYWHJQXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c12-11(13,14)9-6-5-7(15)8(16-9)3-1-2-4-10(17)18/h5-6H,2,4,15H2,(H,17,18).
What are the key properties of 5-[3-amino-6-(trifluoromethyl)-2-pyridinyl]pent-4-ynoic acid?
5-[3-amino-6-(trifluoromethyl)-2-pyridinyl]pent-4-ynoic acid has a molecular weight of 258.20 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-6-(trifluoromethyl)-2-pyridinyl]pent-4-ynoic acid is sourced from PubChem (CID 68678300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).