4-[8-amino-3-[4-[(1-methylpyrazol-4-yl)methyl]thiomorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H26F3N9OS — CID 90323826

About 4-[8-amino-3-[4-[(1-methylpyrazol-4-yl)methyl]thiomorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[4-[(1-methylpyrazol-4-yl)methyl]thiomorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90323826) has the molecular formula C28H26F3N9OS and a molecular weight of 593.64 g/mol. Its IUPAC name is 4-[8-amino-3-[4-[(1-methylpyrazol-4-yl)methyl]thiomorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[4-[(1-methylpyrazol-4-yl)methyl]thiomorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 90323826
• Molecular Formula: C28H26F3N9OS
• Molecular Weight: 593.64 g/mol
• Exact Mass: 593.19
• IUPAC Name: 4-[8-amino-3-[4-[(1-methylpyrazol-4-yl)methyl]thiomorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Cn1cc(CN2CCSC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)cn1
• InChI: InChI=1S/C28H26F3N9OS/c1-38-14-17(13-35-38)15-39-10-11-42-21(16-39)26-37-23(24-25(32)34-8-9-40(24)26)18-2-4-19(5-3-18)27(41)36-22-12-20(6-7-33-22)28(29,30)31/h2-9,12-14,21H,10-11,15-16H2,1H3,(H2,32,34)(H,33,36,41)
• InChIKey: NCNKFHPFLYEMML-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 119.26 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	593.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[8-amino-3-[4-[(1-methylpyrazol-4-yl)methyl]thiomorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90323826) is 4-[8-amino-3-[4-[(1-methylpyrazol-4-yl)methyl]thiomorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

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

The canonical SMILES for 4-[8-amino-3-[4-[(1-methylpyrazol-4-yl)methyl]thiomorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cn1cc(CN2CCSC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)cn1.

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

The InChIKey is NCNKFHPFLYEMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N9OS/c1-38-14-17(13-35-38)15-39-10-11-42-21(16-39)26-37-23(24-25(32)34-8-9-40(24)26)18-2-4-19(5-3-18)27(41)36-22-12-20(6-7-33-22)28(29,30)31/h2-9,12-14,21H,10-11,15-16H2,1H3,(H2,32,34)(H,33,36,41).

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

4-[8-amino-3-[4-[(1-methylpyrazol-4-yl)methyl]thiomorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 593.64 g/mol, XLogP of 4.67, 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-[4-[(1-methylpyrazol-4-yl)methyl]thiomorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90323826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).