2-(2-aminoethyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C18H18F3N5O3 — CID 70865536

About 2-(2-aminoethyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

2-(2-aminoethyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 70865536) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(2-aminoethyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• PubChem CID: 70865536
• Molecular Formula: C18H18F3N5O3
• Molecular Weight: 409.37 g/mol
• Exact Mass: 409.14
• IUPAC Name: 2-(2-aminoethyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• SMILES: COc1ccc(CNC(=O)c2ccc3nn(CCN)c(=O)n3c2)c(C(F)(F)F)c1
• InChI: InChI=1S/C18H18F3N5O3/c1-29-13-4-2-11(14(8-13)18(19,20)21)9-23-16(27)12-3-5-15-24-26(7-6-22)17(28)25(15)10-12/h2-5,8,10H,6-7,9,22H2,1H3,(H,23,27)
• InChIKey: AJHQJDCRKYEGSJ-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 103.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.37
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The IUPAC name of 2-(2-aminoethyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 70865536) is 2-(2-aminoethyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

What is the SMILES notation for 2-(2-aminoethyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The canonical SMILES for 2-(2-aminoethyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is COc1ccc(CNC(=O)c2ccc3nn(CCN)c(=O)n3c2)c(C(F)(F)F)c1.

What is the InChIKey of 2-(2-aminoethyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The InChIKey is AJHQJDCRKYEGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c1-29-13-4-2-11(14(8-13)18(19,20)21)9-23-16(27)12-3-5-15-24-26(7-6-22)17(28)25(15)10-12/h2-5,8,10H,6-7,9,22H2,1H3,(H,23,27).

What are the key properties of 2-(2-aminoethyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

2-(2-aminoethyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 409.37 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminoethyl)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 70865536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).