N-(3,5-difluorophenyl)-2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

C21H17F3N6O2 — CID 53201350

About N-(3,5-difluorophenyl)-2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

N-(3,5-difluorophenyl)-2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (PubChem CID 53201350) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-difluorophenyl)-2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• PubChem CID: 53201350
• Molecular Formula: C21H17F3N6O2
• Molecular Weight: 442.40 g/mol
• Exact Mass: 442.14
• IUPAC Name: N-(3,5-difluorophenyl)-2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• SMILES: Cc1cc2nn(CC(=O)Nc3cc(F)cc(F)c3)c(=O)n2c(Nc2ccc(C)c(F)c2)n1
• InChI: InChI=1S/C21H17F3N6O2/c1-11-3-4-15(9-17(11)24)27-20-25-12(2)5-18-28-29(21(32)30(18)20)10-19(31)26-16-7-13(22)6-14(23)8-16/h3-9H,10H2,1-2H3,(H,25,27)(H,26,31)
• InChIKey: BJIYFYVYRVQJRM-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 93.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.40
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The IUPAC name of N-(3,5-difluorophenyl)-2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (CID 53201350) is N-(3,5-difluorophenyl)-2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

What is the SMILES notation for N-(3,5-difluorophenyl)-2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The canonical SMILES for N-(3,5-difluorophenyl)-2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is Cc1cc2nn(CC(=O)Nc3cc(F)cc(F)c3)c(=O)n2c(Nc2ccc(C)c(F)c2)n1.

What is the InChIKey of N-(3,5-difluorophenyl)-2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The InChIKey is BJIYFYVYRVQJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c1-11-3-4-15(9-17(11)24)27-20-25-12(2)5-18-28-29(21(32)30(18)20)10-19(31)26-16-7-13(22)6-14(23)8-16/h3-9H,10H2,1-2H3,(H,25,27)(H,26,31).

What are the key properties of N-(3,5-difluorophenyl)-2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

N-(3,5-difluorophenyl)-2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide has a molecular weight of 442.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-difluorophenyl)-2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 53201350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).