N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

About N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 89044434) has the molecular formula C21H17F3N6O3 and a molecular weight of 458.40 g/mol. Its IUPAC name is N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound Name	N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID	89044434
Molecular Formula	C21H17F3N6O3
Molecular Weight	458.40 g/mol
Exact Mass	458.13
IUPAC Name	N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILES	Nc1ccc(CNC(=O)c2ccc3nn(Cc4ccccn4)c(=O)n3c2)c(OC(F)(F)F)c1
InChI	InChI=1S/C21H17F3N6O3/c22-21(23,24)33-17-9-15(25)6-4-13(17)10-27-19(31)14-5-7-18-28-30(20(32)29(18)11-14)12-16-3-1-2-8-26-16/h1-9,11H,10,12,25H2,(H,27,31)
InChIKey	UBKTVAAITJDRDM-UHFFFAOYSA-N
XLogP	2.35
TPSA	116.54 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.40
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The IUPAC name of N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 89044434) is N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

What is the SMILES notation for N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The canonical SMILES for N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is Nc1ccc(CNC(=O)c2ccc3nn(Cc4ccccn4)c(=O)n3c2)c(OC(F)(F)F)c1.

What is the InChIKey of N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The InChIKey is UBKTVAAITJDRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O3/c22-21(23,24)33-17-9-15(25)6-4-13(17)10-27-19(31)14-5-7-18-28-30(20(32)29(18)11-14)12-16-3-1-2-8-26-16/h1-9,11H,10,12,25H2,(H,27,31).

What are the key properties of N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-amino-2-(trifluoromethoxy)phenyl]methyl]-3-oxo-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 89044434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).