2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C19H19F3N6O3 — CID 146381516

IUPAC2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(CCCOc1ncc(C(F)(F)F)cc1C(=O)O)n1cnnc1-c1cccc(N)n1
InChIInChI=1S/C19H19F3N6O3/c1-11(28-10-25-27-16(28)14-5-2-6-15(23)26-14)4-3-7-31-17-13(18(29)30)8-12(9-24-17)19(20,21)22/h2,5-6,8-11H,3-4,7H2,1H3,(H2,23,26)(H,29,30)
InChIKeyNCMNDGVSQIRDBC-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.45
Rot. Bonds8

About 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylic acid

2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 146381516) has the molecular formula C19H19F3N6O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID146381516
Molecular FormulaC19H19F3N6O3
Molecular Weight436.39 g/mol
Exact Mass436.15
IUPAC Name2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(CCCOc1ncc(C(F)(F)F)cc1C(=O)O)n1cnnc1-c1cccc(N)n1
InChIInChI=1S/C19H19F3N6O3/c1-11(28-10-25-27-16(28)14-5-2-6-15(23)26-14)4-3-7-31-17-13(18(29)30)8-12(9-24-17)19(20,21)22/h2,5-6,8-11H,3-4,7H2,1H3,(H2,23,26)(H,29,30)
InChIKeyNCMNDGVSQIRDBC-UHFFFAOYSA-N
XLogP3.45
TPSA129.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 146381516) is 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylic acid is CC(CCCOc1ncc(C(F)(F)F)cc1C(=O)O)n1cnnc1-c1cccc(N)n1.
What is the InChIKey of 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is NCMNDGVSQIRDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O3/c1-11(28-10-25-27-16(28)14-5-2-6-15(23)26-14)4-3-7-31-17-13(18(29)30)8-12(9-24-17)19(20,21)22/h2,5-6,8-11H,3-4,7H2,1H3,(H2,23,26)(H,29,30).
What are the key properties of 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 436.39 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pentoxy]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 146381516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).