4-[8-amino-3-[(3R)-1-(3-methylsulfonylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H28F3N7O4S — CID 71222721

About 4-[8-amino-3-[(3R)-1-(3-methylsulfonylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(3R)-1-(3-methylsulfonylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71222721) has the molecular formula C28H28F3N7O4S and a molecular weight of 615.64 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-(3-methylsulfonylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(3R)-1-(3-methylsulfonylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 71222721
• Molecular Formula: C28H28F3N7O4S
• Molecular Weight: 615.64 g/mol
• Exact Mass: 615.19
• IUPAC Name: 4-[8-amino-3-[(3R)-1-(3-methylsulfonylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CS(=O)(=O)CCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
• InChI: InChI=1S/C28H28F3N7O4S/c1-43(41,42)14-9-22(39)37-12-2-3-19(16-37)26-36-23(24-25(32)34-11-13-38(24)26)17-4-6-18(7-5-17)27(40)35-21-15-20(8-10-33-21)28(29,30)31/h4-8,10-11,13,15,19H,2-3,9,12,14,16H2,1H3,(H2,32,34)(H,33,35,40)/t19-/m1/s1
• InChIKey: VKHACTAKQGNIQR-LJQANCHMSA-N
• XLogP: 3.79
• TPSA: 152.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.64
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R)-1-(3-methylsulfonylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[8-amino-3-[(3R)-1-(3-methylsulfonylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71222721) is 4-[8-amino-3-[(3R)-1-(3-methylsulfonylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[8-amino-3-[(3R)-1-(3-methylsulfonylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[8-amino-3-[(3R)-1-(3-methylsulfonylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CS(=O)(=O)CCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1.

What is the InChIKey of 4-[8-amino-3-[(3R)-1-(3-methylsulfonylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is VKHACTAKQGNIQR-LJQANCHMSA-N. The full InChI is InChI=1S/C28H28F3N7O4S/c1-43(41,42)14-9-22(39)37-12-2-3-19(16-37)26-36-23(24-25(32)34-11-13-38(24)26)17-4-6-18(7-5-17)27(40)35-21-15-20(8-10-33-21)28(29,30)31/h4-8,10-11,13,15,19H,2-3,9,12,14,16H2,1H3,(H2,32,34)(H,33,35,40)/t19-/m1/s1.

What are the key properties of 4-[8-amino-3-[(3R)-1-(3-methylsulfonylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[8-amino-3-[(3R)-1-(3-methylsulfonylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 615.64 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(3R)-1-(3-methylsulfonylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71222721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).