2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-propan-2-ylphenyl)acetamide

C22H21FN6O2 — CID 45030386

About 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-propan-2-ylphenyl)acetamide

2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-propan-2-ylphenyl)acetamide (PubChem CID 45030386) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-propan-2-ylphenyl)acetamide
• PubChem CID: 45030386
• Molecular Formula: C22H21FN6O2
• Molecular Weight: 420.45 g/mol
• Exact Mass: 420.17
• IUPAC Name: 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1cccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(F)c3)c2=O)c1
• InChI: InChI=1S/C22H21FN6O2/c1-14(2)16-6-4-8-18(10-16)25-19(30)12-28-13-24-21-20(22(28)31)26-27-29(21)11-15-5-3-7-17(23)9-15/h3-10,13-14H,11-12H2,1-2H3,(H,25,30)
• InChIKey: ANPWXHKTVRBKPF-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 94.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.45
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-propan-2-ylphenyl)acetamide (CID 45030386) is 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-propan-2-ylphenyl)acetamide is CC(C)c1cccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(F)c3)c2=O)c1.

What is the InChIKey of 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-propan-2-ylphenyl)acetamide?

The InChIKey is ANPWXHKTVRBKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-14(2)16-6-4-8-18(10-16)25-19(30)12-28-13-24-21-20(22(28)31)26-27-29(21)11-15-5-3-7-17(23)9-15/h3-10,13-14H,11-12H2,1-2H3,(H,25,30).

What are the key properties of 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-propan-2-ylphenyl)acetamide?

2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-propan-2-ylphenyl)acetamide has a molecular weight of 420.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 45030386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).