2-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrazole-3-carboxamide;tris(2,2,2-trifluoroacetic acid)

C24H29F9N6O8 — CID 155826054

About 2-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrazole-3-carboxamide;tris(2,2,2-trifluoroacetic acid)

2-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrazole-3-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155826054) has the molecular formula C24H29F9N6O8 and a molecular weight of 700.51 g/mol. Its IUPAC name is 2-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrazole-3-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrazole-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155826054
• Molecular Formula: C24H29F9N6O8
• Molecular Weight: 700.51 g/mol
• Exact Mass: 700.19
• IUPAC Name: 2-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrazole-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(CN2CC3(C2)OCCC3CCNC(=O)c2ccnn2C)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N6O2.3C2HF3O2/c1-22-10-14(9-21-22)11-24-12-18(13-24)15(5-8-26-18)3-6-19-17(25)16-4-7-20-23(16)2;3*3-2(4,5)1(6)7/h4,7,9-10,15H,3,5-6,8,11-13H2,1-2H3,(H,19,25);3*(H,6,7)
• InChIKey: PBNNLYRNWLMWMF-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 189.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.51
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrazole-3-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrazole-3-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 155826054) is 2-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrazole-3-carboxamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrazole-3-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrazole-3-carboxamide;tris(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CC3(C2)OCCC3CCNC(=O)c2ccnn2C)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrazole-3-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is PBNNLYRNWLMWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2.3C2HF3O2/c1-22-10-14(9-21-22)11-24-12-18(13-24)15(5-8-26-18)3-6-19-17(25)16-4-7-20-23(16)2;3*3-2(4,5)1(6)7/h4,7,9-10,15H,3,5-6,8,11-13H2,1-2H3,(H,19,25);3*(H,6,7).

What are the key properties of 2-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrazole-3-carboxamide;tris(2,2,2-trifluoroacetic acid)?

2-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrazole-3-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 700.51 g/mol, XLogP of 2.46, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrazole-3-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).