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

C28H27ClF3N7O4 — CID 162562469

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

4-[8-amino-5-chloro-3-[[4-(3-methoxypropanoyl)morpholin-2-yl]methyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 162562469) has the molecular formula C28H27ClF3N7O4 and a molecular weight of 618.02 g/mol. Its IUPAC name is 4-[8-amino-5-chloro-3-[[4-(3-methoxypropanoyl)morpholin-2-yl]methyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-5-chloro-3-[[4-(3-methoxypropanoyl)morpholin-2-yl]methyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 162562469
• Molecular Formula: C28H27ClF3N7O4
• Molecular Weight: 618.02 g/mol
• Exact Mass: 617.18
• IUPAC Name: 4-[8-amino-5-chloro-3-[[4-(3-methoxypropanoyl)morpholin-2-yl]methyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: COCCC(=O)N1CCOC(Cc2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncc(Cl)n23)C1
• InChI: InChI=1S/C28H27ClF3N7O4/c1-42-10-7-23(40)38-9-11-43-19(15-38)13-22-37-24(25-26(33)35-14-20(29)39(22)25)16-2-4-17(5-3-16)27(41)36-21-12-18(6-8-34-21)28(30,31)32/h2-6,8,12,14,19H,7,9-11,13,15H2,1H3,(H2,33,35)(H,34,36,41)
• InChIKey: QWLWOAUFCARZQE-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 136.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.02
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[8-amino-5-chloro-3-[[4-(3-methoxypropanoyl)morpholin-2-yl]methyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 162562469) is 4-[8-amino-5-chloro-3-[[4-(3-methoxypropanoyl)morpholin-2-yl]methyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

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

The canonical SMILES for 4-[8-amino-5-chloro-3-[[4-(3-methoxypropanoyl)morpholin-2-yl]methyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCCC(=O)N1CCOC(Cc2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncc(Cl)n23)C1.

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

The InChIKey is QWLWOAUFCARZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N7O4/c1-42-10-7-23(40)38-9-11-43-19(15-38)13-22-37-24(25-26(33)35-14-20(29)39(22)25)16-2-4-17(5-3-16)27(41)36-21-12-18(6-8-34-21)28(30,31)32/h2-6,8,12,14,19H,7,9-11,13,15H2,1H3,(H2,33,35)(H,34,36,41).

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

4-[8-amino-5-chloro-3-[[4-(3-methoxypropanoyl)morpholin-2-yl]methyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 618.02 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-5-chloro-3-[[4-(3-methoxypropanoyl)morpholin-2-yl]methyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 162562469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).