5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-(1,1-dihydroxythietan-3-yl)pyridin-2-one

C26H21F3N6O3S — CID 155210446

About 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-(1,1-dihydroxythietan-3-yl)pyridin-2-one

5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-(1,1-dihydroxythietan-3-yl)pyridin-2-one (PubChem CID 155210446) has the molecular formula C26H21F3N6O3S and a molecular weight of 554.55 g/mol. Its IUPAC name is 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-(1,1-dihydroxythietan-3-yl)pyridin-2-one.

Molecular Properties

• Compound Name: 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-(1,1-dihydroxythietan-3-yl)pyridin-2-one
• PubChem CID: 155210446
• Molecular Formula: C26H21F3N6O3S
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.13
• IUPAC Name: 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-(1,1-dihydroxythietan-3-yl)pyridin-2-one
• SMILES: Nc1nc(-c2ccc(F)cc2)c(-c2ccc(=O)n(C3CS(O)(O)C3)c2)c2nc(Cc3c(F)cccc3F)nn12
• InChI: InChI=1S/C26H21F3N6O3S/c27-16-7-4-14(5-8-16)24-23(15-6-9-22(36)34(11-15)17-12-39(37,38)13-17)25-31-21(33-35(25)26(30)32-24)10-18-19(28)2-1-3-20(18)29/h1-9,11,17,37-38H,10,12-13H2,(H2,30,32)
• InChIKey: VGJKQZKWVZYYBD-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 131.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-(1,1-dihydroxythietan-3-yl)pyridin-2-one?

The IUPAC name of 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-(1,1-dihydroxythietan-3-yl)pyridin-2-one (CID 155210446) is 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-(1,1-dihydroxythietan-3-yl)pyridin-2-one.

What is the SMILES notation for 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-(1,1-dihydroxythietan-3-yl)pyridin-2-one?

The canonical SMILES for 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-(1,1-dihydroxythietan-3-yl)pyridin-2-one is Nc1nc(-c2ccc(F)cc2)c(-c2ccc(=O)n(C3CS(O)(O)C3)c2)c2nc(Cc3c(F)cccc3F)nn12.

What is the InChIKey of 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-(1,1-dihydroxythietan-3-yl)pyridin-2-one?

The InChIKey is VGJKQZKWVZYYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O3S/c27-16-7-4-14(5-8-16)24-23(15-6-9-22(36)34(11-15)17-12-39(37,38)13-17)25-31-21(33-35(25)26(30)32-24)10-18-19(28)2-1-3-20(18)29/h1-9,11,17,37-38H,10,12-13H2,(H2,30,32).

What are the key properties of 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-(1,1-dihydroxythietan-3-yl)pyridin-2-one?

5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-(1,1-dihydroxythietan-3-yl)pyridin-2-one has a molecular weight of 554.55 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-(1,1-dihydroxythietan-3-yl)pyridin-2-one is sourced from PubChem (CID 155210446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).