2-[(1-methylpyrazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C20H27F3N6O3 — CID 171697126

About 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

2-[(1-methylpyrazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 171697126) has the molecular formula C20H27F3N6O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
• PubChem CID: 171697126
• Molecular Formula: C20H27F3N6O3
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.21
• IUPAC Name: 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(CN2CCCC3(COCCN(c4cnccn4)C3)C2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N6O.C2HF3O2/c1-22-11-16(9-21-22)12-23-6-2-3-18(13-23)14-24(7-8-25-15-18)17-10-19-4-5-20-17;3-2(4,5)1(6)7/h4-5,9-11H,2-3,6-8,12-15H2,1H3;(H,6,7)
• InChIKey: FSCPKLRMDLVBMJ-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 171697126) is 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCCC3(COCCN(c4cnccn4)C3)C2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

The InChIKey is FSCPKLRMDLVBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.C2HF3O2/c1-22-11-16(9-21-22)12-23-6-2-3-18(13-23)14-24(7-8-25-15-18)17-10-19-4-5-20-17;3-2(4,5)1(6)7/h4-5,9-11H,2-3,6-8,12-15H2,1H3;(H,6,7).

What are the key properties of 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?

2-[(1-methylpyrazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 456.47 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-methylpyrazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171697126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).