2-[(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C20H21F8N5O4S — CID 155844706

About 2-[(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155844706) has the molecular formula C20H21F8N5O4S and a molecular weight of 579.47 g/mol. Its IUPAC name is 2-[(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155844706
• Molecular Formula: C20H21F8N5O4S
• Molecular Weight: 579.47 g/mol
• Exact Mass: 579.12
• IUPAC Name: 2-[(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: FC1(F)CCN(Cc2nccs2)CC12CCN(c1cnccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H19F2N5S.2C2HF3O2/c17-16(18)2-6-22(10-14-21-5-8-24-14)11-15(16)1-7-23(12-15)13-9-19-3-4-20-13;2*3-2(4,5)1(6)7/h3-5,8-9H,1-2,6-7,10-12H2;2*(H,6,7)
• InChIKey: PAPYVJOMWHJTBR-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.47
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155844706) is 2-[(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is FC1(F)CCN(Cc2nccs2)CC12CCN(c1cnccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PAPYVJOMWHJTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5S.2C2HF3O2/c17-16(18)2-6-22(10-14-21-5-8-24-14)11-15(16)1-7-23(12-15)13-9-19-3-4-20-13;2*3-2(4,5)1(6)7/h3-5,8-9H,1-2,6-7,10-12H2;2*(H,6,7).

What are the key properties of 2-[(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

2-[(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 579.47 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6,6-difluoro-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).