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

C28H28F3N7O4 — CID 71222606

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

4-[8-amino-3-[(3R,5S)-5-hydroxy-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71222606) has the molecular formula C28H28F3N7O4 and a molecular weight of 583.57 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R,5S)-5-hydroxy-1-(3-methoxypropanoyl)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,5S)-5-hydroxy-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 71222606
• Molecular Formula: C28H28F3N7O4
• Molecular Weight: 583.57 g/mol
• Exact Mass: 583.22
• IUPAC Name: 4-[8-amino-3-[(3R,5S)-5-hydroxy-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: COCCC(=O)N1C[C@@H](O)C[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
• InChI: InChI=1S/C28H28F3N7O4/c1-42-11-7-22(40)37-14-18(12-20(39)15-37)26-36-23(24-25(32)34-9-10-38(24)26)16-2-4-17(5-3-16)27(41)35-21-13-19(6-8-33-21)28(29,30)31/h2-6,8-10,13,18,20,39H,7,11-12,14-15H2,1H3,(H2,32,34)(H,33,35,41)/t18-,20+/m1/s1
• InChIKey: DHLKZLCVABZRID-QUCCMNQESA-N
• XLogP: 3.36
• TPSA: 147.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.57
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R,5S)-5-hydroxy-1-(3-methoxypropanoyl)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,5S)-5-hydroxy-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71222606) is 4-[8-amino-3-[(3R,5S)-5-hydroxy-1-(3-methoxypropanoyl)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,5S)-5-hydroxy-1-(3-methoxypropanoyl)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,5S)-5-hydroxy-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCCC(=O)N1C[C@@H](O)C[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,5S)-5-hydroxy-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is DHLKZLCVABZRID-QUCCMNQESA-N. The full InChI is InChI=1S/C28H28F3N7O4/c1-42-11-7-22(40)37-14-18(12-20(39)15-37)26-36-23(24-25(32)34-9-10-38(24)26)16-2-4-17(5-3-16)27(41)35-21-13-19(6-8-33-21)28(29,30)31/h2-6,8-10,13,18,20,39H,7,11-12,14-15H2,1H3,(H2,32,34)(H,33,35,41)/t18-,20+/m1/s1.

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

4-[8-amino-3-[(3R,5S)-5-hydroxy-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 583.57 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(3R,5S)-5-hydroxy-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71222606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).