1-[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methyl-3-pyridinyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-one

C23H19F4N5O — CID 157444574

About 1-[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methyl-3-pyridinyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-one

1-[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methyl-3-pyridinyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 157444574) has the molecular formula C23H19F4N5O and a molecular weight of 457.43 g/mol. Its IUPAC name is 1-[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methyl-3-pyridinyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methyl-3-pyridinyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-one
• PubChem CID: 157444574
• Molecular Formula: C23H19F4N5O
• Molecular Weight: 457.43 g/mol
• Exact Mass: 457.15
• IUPAC Name: 1-[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methyl-3-pyridinyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-one
• SMILES: Cc1ncc(-c2ccn3nc(N)nc3c2)cc1C(=O)CC(C)c1cc(C(F)(F)F)ccc1F
• InChI: InChI=1S/C23H19F4N5O/c1-12(17-10-16(23(25,26)27)3-4-19(17)24)7-20(33)18-8-15(11-29-13(18)2)14-5-6-32-21(9-14)30-22(28)31-32/h3-6,8-12H,7H2,1-2H3,(H2,28,31)
• InChIKey: YDBOUKCFOLGRMC-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 86.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.43
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methyl-3-pyridinyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-one?

The IUPAC name of 1-[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methyl-3-pyridinyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-one (CID 157444574) is 1-[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methyl-3-pyridinyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-one.

What is the SMILES notation for 1-[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methyl-3-pyridinyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-one?

The canonical SMILES for 1-[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methyl-3-pyridinyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-one is Cc1ncc(-c2ccn3nc(N)nc3c2)cc1C(=O)CC(C)c1cc(C(F)(F)F)ccc1F.

What is the InChIKey of 1-[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methyl-3-pyridinyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-one?

The InChIKey is YDBOUKCFOLGRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N5O/c1-12(17-10-16(23(25,26)27)3-4-19(17)24)7-20(33)18-8-15(11-29-13(18)2)14-5-6-32-21(9-14)30-22(28)31-32/h3-6,8-12H,7H2,1-2H3,(H2,28,31).

What are the key properties of 1-[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methyl-3-pyridinyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-one?

1-[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methyl-3-pyridinyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 457.43 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-methyl-3-pyridinyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 157444574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).