N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

C20H25F3N6O5 — CID 155839517

About N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155839517) has the molecular formula C20H25F3N6O5 and a molecular weight of 486.45 g/mol. Its IUPAC name is N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155839517
• Molecular Formula: C20H25F3N6O5
• Molecular Weight: 486.45 g/mol
• Exact Mass: 486.18
• IUPAC Name: N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(N2CC3(CCC(CNC(=O)c4cnn(C)c4)CO3)C2)ncn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H24N6O3.C2HF3O2/c1-23-8-14(7-22-23)17(25)19-6-13-3-4-18(27-9-13)10-24(11-18)15-5-16(26-2)21-12-20-15;3-2(4,5)1(6)7/h5,7-8,12-13H,3-4,6,9-11H2,1-2H3,(H,19,25);(H,6,7)
• InChIKey: VNQPTUFEXOJHBX-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 131.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.45
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155839517) is N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(N2CC3(CCC(CNC(=O)c4cnn(C)c4)CO3)C2)ncn1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is VNQPTUFEXOJHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3.C2HF3O2/c1-23-8-14(7-22-23)17(25)19-6-13-3-4-18(27-9-13)10-24(11-18)15-5-16(26-2)21-12-20-15;3-2(4,5)1(6)7/h5,7-8,12-13H,3-4,6,9-11H2,1-2H3,(H,19,25);(H,6,7).

What are the key properties of N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?

N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 486.45 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).