4-[3-(4-acetamido-1-bicyclo[2.2.1]heptanyl)-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H26F3N7O2 — CID 146530526

About 4-[3-(4-acetamido-1-bicyclo[2.2.1]heptanyl)-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-(4-acetamido-1-bicyclo[2.2.1]heptanyl)-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 146530526) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 4-[3-(4-acetamido-1-bicyclo[2.2.1]heptanyl)-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-(4-acetamido-1-bicyclo[2.2.1]heptanyl)-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 146530526
• Molecular Formula: C28H26F3N7O2
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.21
• IUPAC Name: 4-[3-(4-acetamido-1-bicyclo[2.2.1]heptanyl)-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CC(=O)NC12CCC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)(CC1)C2
• InChI: InChI=1S/C28H26F3N7O2/c1-16(39)37-27-9-7-26(15-27,8-10-27)25-36-21(22-23(32)34-12-13-38(22)25)17-2-4-18(5-3-17)24(40)35-20-14-19(6-11-33-20)28(29,30)31/h2-6,11-14H,7-10,15H2,1H3,(H2,32,34)(H,37,39)(H,33,35,40)
• InChIKey: FNJNYLAZRPJTIS-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 127.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-acetamido-1-bicyclo[2.2.1]heptanyl)-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[3-(4-acetamido-1-bicyclo[2.2.1]heptanyl)-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 146530526) is 4-[3-(4-acetamido-1-bicyclo[2.2.1]heptanyl)-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[3-(4-acetamido-1-bicyclo[2.2.1]heptanyl)-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[3-(4-acetamido-1-bicyclo[2.2.1]heptanyl)-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC(=O)NC12CCC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)(CC1)C2.

What is the InChIKey of 4-[3-(4-acetamido-1-bicyclo[2.2.1]heptanyl)-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is FNJNYLAZRPJTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-16(39)37-27-9-7-26(15-27,8-10-27)25-36-21(22-23(32)34-12-13-38(22)25)17-2-4-18(5-3-17)24(40)35-20-14-19(6-11-33-20)28(29,30)31/h2-6,11-14H,7-10,15H2,1H3,(H2,32,34)(H,37,39)(H,33,35,40).

What are the key properties of 4-[3-(4-acetamido-1-bicyclo[2.2.1]heptanyl)-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[3-(4-acetamido-1-bicyclo[2.2.1]heptanyl)-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 549.56 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-acetamido-1-bicyclo[2.2.1]heptanyl)-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146530526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).