3-[(dimethylamino)methyl]-N-[5-(5-ethoxy-6-morpholin-4-ylpyrazin-2-yl)-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide

C27H31F3N6O3 — CID 90456342

About 3-[(dimethylamino)methyl]-N-[5-(5-ethoxy-6-morpholin-4-ylpyrazin-2-yl)-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide

3-[(dimethylamino)methyl]-N-[5-(5-ethoxy-6-morpholin-4-ylpyrazin-2-yl)-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide (PubChem CID 90456342) has the molecular formula C27H31F3N6O3 and a molecular weight of 544.58 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[5-(5-ethoxy-6-morpholin-4-ylpyrazin-2-yl)-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-[(dimethylamino)methyl]-N-[5-(5-ethoxy-6-morpholin-4-ylpyrazin-2-yl)-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 90456342
• Molecular Formula: C27H31F3N6O3
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.24
• IUPAC Name: 3-[(dimethylamino)methyl]-N-[5-(5-ethoxy-6-morpholin-4-ylpyrazin-2-yl)-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide
• SMILES: CCOc1ncc(-c2cc(NC(=O)c3cc(CN(C)C)cc(C(F)(F)F)c3)cnc2C)nc1N1CCOCC1
• InChI: InChI=1S/C27H31F3N6O3/c1-5-39-26-24(36-6-8-38-9-7-36)34-23(15-32-26)22-13-21(14-31-17(22)2)33-25(37)19-10-18(16-35(3)4)11-20(12-19)27(28,29)30/h10-15H,5-9,16H2,1-4H3,(H,33,37)
• InChIKey: ZLZRDGLWVXQXQF-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-[5-(5-ethoxy-6-morpholin-4-ylpyrazin-2-yl)-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-[(dimethylamino)methyl]-N-[5-(5-ethoxy-6-morpholin-4-ylpyrazin-2-yl)-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide (CID 90456342) is 3-[(dimethylamino)methyl]-N-[5-(5-ethoxy-6-morpholin-4-ylpyrazin-2-yl)-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-[(dimethylamino)methyl]-N-[5-(5-ethoxy-6-morpholin-4-ylpyrazin-2-yl)-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-[(dimethylamino)methyl]-N-[5-(5-ethoxy-6-morpholin-4-ylpyrazin-2-yl)-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide is CCOc1ncc(-c2cc(NC(=O)c3cc(CN(C)C)cc(C(F)(F)F)c3)cnc2C)nc1N1CCOCC1.

What is the InChIKey of 3-[(dimethylamino)methyl]-N-[5-(5-ethoxy-6-morpholin-4-ylpyrazin-2-yl)-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide?

The InChIKey is ZLZRDGLWVXQXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O3/c1-5-39-26-24(36-6-8-38-9-7-36)34-23(15-32-26)22-13-21(14-31-17(22)2)33-25(37)19-10-18(16-35(3)4)11-20(12-19)27(28,29)30/h10-15H,5-9,16H2,1-4H3,(H,33,37).

What are the key properties of 3-[(dimethylamino)methyl]-N-[5-(5-ethoxy-6-morpholin-4-ylpyrazin-2-yl)-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide?

3-[(dimethylamino)methyl]-N-[5-(5-ethoxy-6-morpholin-4-ylpyrazin-2-yl)-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide has a molecular weight of 544.58 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(dimethylamino)methyl]-N-[5-(5-ethoxy-6-morpholin-4-ylpyrazin-2-yl)-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).