2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide;methanesulfonic acid

C26H27F3N4O7S — CID 146315646

About 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide;methanesulfonic acid

2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide;methanesulfonic acid (PubChem CID 146315646) has the molecular formula C26H27F3N4O7S and a molecular weight of 596.58 g/mol. Its IUPAC name is 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide;methanesulfonic acid.

Molecular Properties

• Compound Name: 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide;methanesulfonic acid
• PubChem CID: 146315646
• Molecular Formula: C26H27F3N4O7S
• Molecular Weight: 596.58 g/mol
• Exact Mass: 596.16
• IUPAC Name: 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide;methanesulfonic acid
• SMILES: COc1cc2cc(-c3ccc(CC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)cn3)cnc2cc1OC.CS(=O)(=O)O
• InChI: InChI=1S/C25H23F3N4O4.CH4O3S/c1-24(2,25(26,27)28)21-11-22(32-36-21)31-23(33)7-14-5-6-17(29-12-14)16-8-15-9-19(34-3)20(35-4)10-18(15)30-13-16;1-5(2,3)4/h5-6,8-13H,7H2,1-4H3,(H,31,32,33);1H3,(H,2,3,4)
• InChIKey: MVTGJYMJSYOGOZ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 153.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.58
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide;methanesulfonic acid?

The IUPAC name of 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide;methanesulfonic acid (CID 146315646) is 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide;methanesulfonic acid.

What is the SMILES notation for 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide;methanesulfonic acid?

The canonical SMILES for 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide;methanesulfonic acid is COc1cc2cc(-c3ccc(CC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)cn3)cnc2cc1OC.CS(=O)(=O)O.

What is the InChIKey of 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide;methanesulfonic acid?

The InChIKey is MVTGJYMJSYOGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4.CH4O3S/c1-24(2,25(26,27)28)21-11-22(32-36-21)31-23(33)7-14-5-6-17(29-12-14)16-8-15-9-19(34-3)20(35-4)10-18(15)30-13-16;1-5(2,3)4/h5-6,8-13H,7H2,1-4H3,(H,31,32,33);1H3,(H,2,3,4).

What are the key properties of 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide;methanesulfonic acid?

2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide;methanesulfonic acid has a molecular weight of 596.58 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(6,7-dimethoxyquinolin-3-yl)-3-pyridinyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide;methanesulfonic acid is sourced from PubChem (CID 146315646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).