2-methyl-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C19H23F3N6O4 — CID 155840534

About 2-methyl-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

2-methyl-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155840534) has the molecular formula C19H23F3N6O4 and a molecular weight of 456.43 g/mol. Its IUPAC name is 2-methyl-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-methyl-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155840534
• Molecular Formula: C19H23F3N6O4
• Molecular Weight: 456.43 g/mol
• Exact Mass: 456.17
• IUPAC Name: 2-methyl-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1nccc1C(=O)NCCC1CCOC12CN(c1ncccn1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H22N6O2.C2HF3O2/c1-22-14(4-9-21-22)15(24)18-8-3-13-5-10-25-17(13)11-23(12-17)16-19-6-2-7-20-16;3-2(4,5)1(6)7/h2,4,6-7,9,13H,3,5,8,10-12H2,1H3,(H,18,24);(H,6,7)
• InChIKey: JAAAGQFQRCLOSP-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.43
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-methyl-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155840534) is 2-methyl-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-methyl-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-methyl-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is Cn1nccc1C(=O)NCCC1CCOC12CN(c1ncccn1)C2.O=C(O)C(F)(F)F.

What is the InChIKey of 2-methyl-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is JAAAGQFQRCLOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2.C2HF3O2/c1-22-14(4-9-21-22)15(24)18-8-3-13-5-10-25-17(13)11-23(12-17)16-19-6-2-7-20-16;3-2(4,5)1(6)7/h2,4,6-7,9,13H,3,5,8,10-12H2,1H3,(H,18,24);(H,6,7).

What are the key properties of 2-methyl-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

2-methyl-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 456.43 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[2-(2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).