6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H23F5N6O2 — CID 171673043

About 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 171673043) has the molecular formula C19H23F5N6O2 and a molecular weight of 462.42 g/mol. Its IUPAC name is 6,6-difluoro-9-[(1-methylpyrazol-4-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-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
• PubChem CID: 171673043
• Molecular Formula: C19H23F5N6O2
• Molecular Weight: 462.42 g/mol
• Exact Mass: 462.18
• IUPAC Name: 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(CN2CCC(F)(F)C3(CCN(c4cnccn4)C3)C2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H22F2N6.C2HF3O2/c1-23-10-14(8-22-23)11-24-6-3-17(18,19)16(12-24)2-7-25(13-16)15-9-20-4-5-21-15;3-2(4,5)1(6)7/h4-5,8-10H,2-3,6-7,11-13H2,1H3;(H,6,7)
• InChIKey: CZJFVAMKVNHLQH-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.42
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-9-[(1-methylpyrazol-4-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-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 171673043) is 6,6-difluoro-9-[(1-methylpyrazol-4-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-[(1-methylpyrazol-4-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-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC(F)(F)C3(CCN(c4cnccn4)C3)C2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The InChIKey is CZJFVAMKVNHLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N6.C2HF3O2/c1-23-10-14(8-22-23)11-24-6-3-17(18,19)16(12-24)2-7-25(13-16)15-9-20-4-5-21-15;3-2(4,5)1(6)7/h4-5,8-10H,2-3,6-7,11-13H2,1H3;(H,6,7).

What are the key properties of 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

6,6-difluoro-9-[(1-methylpyrazol-4-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 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171673043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).