4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H28F3N7O4 — CID 121455088

About 4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121455088) has the molecular formula C28H28F3N7O4 and a molecular weight of 583.57 g/mol. Its IUPAC name is 4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 121455088
• Molecular Formula: C28H28F3N7O4
• Molecular Weight: 583.57 g/mol
• Exact Mass: 583.22
• IUPAC Name: 4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C3COC3)[C@@H](C)CO2)n2ccnc(N)c12
• InChI: InChI=1S/C28H28F3N7O4/c1-15-12-42-21(11-38(15)18-13-41-14-18)26-36-23(24-25(32)34-7-8-37(24)26)19-4-3-16(9-20(19)40-2)27(39)35-22-10-17(5-6-33-22)28(29,30)31/h3-10,15,18,21H,11-14H2,1-2H3,(H2,32,34)(H,33,35,39)/t15-,21+/m0/s1
• InChIKey: IKIFMPQRQNWCME-YCRPNKLZSA-N
• XLogP: 3.81
• TPSA: 129.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.57
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121455088) is 4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

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

The canonical SMILES for 4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C3COC3)[C@@H](C)CO2)n2ccnc(N)c12.

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

The InChIKey is IKIFMPQRQNWCME-YCRPNKLZSA-N. The full InChI is InChI=1S/C28H28F3N7O4/c1-15-12-42-21(11-38(15)18-13-41-14-18)26-36-23(24-25(32)34-7-8-37(24)26)19-4-3-16(9-20(19)40-2)27(39)35-22-10-17(5-6-33-22)28(29,30)31/h3-10,15,18,21H,11-14H2,1-2H3,(H2,32,34)(H,33,35,39)/t15-,21+/m0/s1.

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

4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 583.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121455088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).