6,6-difluoro-9-[(5-methylfuran-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C20H23F5N4O3 — CID 171697250

About 6,6-difluoro-9-[(5-methylfuran-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

6,6-difluoro-9-[(5-methylfuran-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 171697250) has the molecular formula C20H23F5N4O3 and a molecular weight of 462.42 g/mol. Its IUPAC name is 6,6-difluoro-9-[(5-methylfuran-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6,6-difluoro-9-[(5-methylfuran-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
• PubChem CID: 171697250
• Molecular Formula: C20H23F5N4O3
• Molecular Weight: 462.42 g/mol
• Exact Mass: 462.17
• IUPAC Name: 6,6-difluoro-9-[(5-methylfuran-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(CN2CCC(F)(F)C3(CCN(c4cnccn4)C3)C2)o1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H22F2N4O.C2HF3O2/c1-14-2-3-15(25-14)11-23-8-5-18(19,20)17(12-23)4-9-24(13-17)16-10-21-6-7-22-16;3-2(4,5)1(6)7/h2-3,6-7,10H,4-5,8-9,11-13H2,1H3;(H,6,7)
• InChIKey: IOWKEZNKILQGTD-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 82.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.42
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-9-[(5-methylfuran-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The IUPAC name of 6,6-difluoro-9-[(5-methylfuran-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 171697250) is 6,6-difluoro-9-[(5-methylfuran-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6,6-difluoro-9-[(5-methylfuran-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6,6-difluoro-9-[(5-methylfuran-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC(F)(F)C3(CCN(c4cnccn4)C3)C2)o1.O=C(O)C(F)(F)F.

What is the InChIKey of 6,6-difluoro-9-[(5-methylfuran-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The InChIKey is IOWKEZNKILQGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O.C2HF3O2/c1-14-2-3-15(25-14)11-23-8-5-18(19,20)17(12-23)4-9-24(13-17)16-10-21-6-7-22-16;3-2(4,5)1(6)7/h2-3,6-7,10H,4-5,8-9,11-13H2,1H3;(H,6,7).

What are the key properties of 6,6-difluoro-9-[(5-methylfuran-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

6,6-difluoro-9-[(5-methylfuran-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 462.42 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-difluoro-9-[(5-methylfuran-2-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171697250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).