2-[7-(oxetan-3-yloxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide

C20H19F3N4O5 — CID 149421402

About 2-[7-(oxetan-3-yloxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide

2-[7-(oxetan-3-yloxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide (PubChem CID 149421402) has the molecular formula C20H19F3N4O5 and a molecular weight of 452.39 g/mol. Its IUPAC name is 2-[7-(oxetan-3-yloxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[7-(oxetan-3-yloxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
• PubChem CID: 149421402
• Molecular Formula: C20H19F3N4O5
• Molecular Weight: 452.39 g/mol
• Exact Mass: 452.13
• IUPAC Name: 2-[7-(oxetan-3-yloxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
• SMILES: C[C@H](NC(=O)Cn1nc2cc(OC3COC3)ccn2c1=O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C20H19F3N4O5/c1-12(13-2-4-14(5-3-13)32-20(21,22)23)24-18(28)9-27-19(29)26-7-6-15(8-17(26)25-27)31-16-10-30-11-16/h2-8,12,16H,9-11H2,1H3,(H,24,28)/t12-/m0/s1
• InChIKey: YTFTVXGKMYSGAV-LBPRGKRZSA-N
• XLogP: 2.05
• TPSA: 96.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.39
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-(oxetan-3-yloxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?

The IUPAC name of 2-[7-(oxetan-3-yloxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide (CID 149421402) is 2-[7-(oxetan-3-yloxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide.

What is the SMILES notation for 2-[7-(oxetan-3-yloxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?

The canonical SMILES for 2-[7-(oxetan-3-yloxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide is C[C@H](NC(=O)Cn1nc2cc(OC3COC3)ccn2c1=O)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 2-[7-(oxetan-3-yloxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?

The InChIKey is YTFTVXGKMYSGAV-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19F3N4O5/c1-12(13-2-4-14(5-3-13)32-20(21,22)23)24-18(28)9-27-19(29)26-7-6-15(8-17(26)25-27)31-16-10-30-11-16/h2-8,12,16H,9-11H2,1H3,(H,24,28)/t12-/m0/s1.

What are the key properties of 2-[7-(oxetan-3-yloxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?

2-[7-(oxetan-3-yloxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide has a molecular weight of 452.39 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(oxetan-3-yloxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide is sourced from PubChem (CID 149421402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).