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

C28H27F3N8O3 — CID 90311864

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

4-[8-amino-3-[(2R)-4-(1-methylazetidine-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90311864) has the molecular formula C28H27F3N8O3 and a molecular weight of 580.57 g/mol. Its IUPAC name is 4-[8-amino-3-[(2R)-4-(1-methylazetidine-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(2R)-4-(1-methylazetidine-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 90311864
• Molecular Formula: C28H27F3N8O3
• Molecular Weight: 580.57 g/mol
• Exact Mass: 580.22
• IUPAC Name: 4-[8-amino-3-[(2R)-4-(1-methylazetidine-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CN1CC(C(=O)N2CCO[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)C1
• InChI: InChI=1S/C28H27F3N8O3/c1-37-13-18(14-37)27(41)38-10-11-42-20(15-38)25-36-22(23-24(32)34-8-9-39(23)25)16-2-4-17(5-3-16)26(40)35-21-12-19(6-7-33-21)28(29,30)31/h2-9,12,18,20H,10-11,13-15H2,1H3,(H2,32,34)(H,33,35,40)/t20-/m1/s1
• InChIKey: PNOPFUNEWUODFA-HXUWFJFHSA-N
• XLogP: 3.11
• TPSA: 130.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[8-amino-3-[(2R)-4-(1-methylazetidine-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90311864) is 4-[8-amino-3-[(2R)-4-(1-methylazetidine-3-carbonyl)morpholin-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-[(2R)-4-(1-methylazetidine-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[8-amino-3-[(2R)-4-(1-methylazetidine-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CN1CC(C(=O)N2CCO[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)C1.

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

The InChIKey is PNOPFUNEWUODFA-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H27F3N8O3/c1-37-13-18(14-37)27(41)38-10-11-42-20(15-38)25-36-22(23-24(32)34-8-9-39(23)25)16-2-4-17(5-3-16)26(40)35-21-12-19(6-7-33-21)28(29,30)31/h2-9,12,18,20H,10-11,13-15H2,1H3,(H2,32,34)(H,33,35,40)/t20-/m1/s1.

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

4-[8-amino-3-[(2R)-4-(1-methylazetidine-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 580.57 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(2R)-4-(1-methylazetidine-3-carbonyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90311864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).