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

C31H33F3N8O4 — CID 145113760

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

4-[8-amino-3-[(2R)-4-[(2R)-1-methylpyrrolidine-2-carbonyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 145113760) has the molecular formula C31H33F3N8O4 and a molecular weight of 638.65 g/mol. Its IUPAC name is 4-[8-amino-3-[(2R)-4-[(2R)-1-methylpyrrolidine-2-carbonyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(2R)-4-[(2R)-1-methylpyrrolidine-2-carbonyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 145113760
• Molecular Formula: C31H33F3N8O4
• Molecular Weight: 638.65 g/mol
• Exact Mass: 638.26
• IUPAC Name: 4-[8-amino-3-[(2R)-4-[(2R)-1-methylpyrrolidine-2-carbonyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C(=O)[C@H]3CCCN3C)CCO2)n2ccnc(N)c12
• InChI: InChI=1S/C31H33F3N8O4/c1-3-45-22-15-18(29(43)38-24-16-19(8-9-36-24)31(32,33)34)6-7-20(22)25-26-27(35)37-10-12-42(26)28(39-25)23-17-41(13-14-46-23)30(44)21-5-4-11-40(21)2/h6-10,12,15-16,21,23H,3-5,11,13-14,17H2,1-2H3,(H2,35,37)(H,36,38,43)/t21-,23-/m1/s1
• InChIKey: UIXJMKFHWGTARU-FYYLOGMGSA-N
• XLogP: 4.04
• TPSA: 140.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.65
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[8-amino-3-[(2R)-4-[(2R)-1-methylpyrrolidine-2-carbonyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 145113760) is 4-[8-amino-3-[(2R)-4-[(2R)-1-methylpyrrolidine-2-carbonyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

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

The canonical SMILES for 4-[8-amino-3-[(2R)-4-[(2R)-1-methylpyrrolidine-2-carbonyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@H]2CN(C(=O)[C@H]3CCCN3C)CCO2)n2ccnc(N)c12.

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

The InChIKey is UIXJMKFHWGTARU-FYYLOGMGSA-N. The full InChI is InChI=1S/C31H33F3N8O4/c1-3-45-22-15-18(29(43)38-24-16-19(8-9-36-24)31(32,33)34)6-7-20(22)25-26-27(35)37-10-12-42(26)28(39-25)23-17-41(13-14-46-23)30(44)21-5-4-11-40(21)2/h6-10,12,15-16,21,23H,3-5,11,13-14,17H2,1-2H3,(H2,35,37)(H,36,38,43)/t21-,23-/m1/s1.

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

4-[8-amino-3-[(2R)-4-[(2R)-1-methylpyrrolidine-2-carbonyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 638.65 g/mol, XLogP of 4.04, 7 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)-4-[(2R)-1-methylpyrrolidine-2-carbonyl]morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 145113760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).