8-[(1-ethylpyrazol-4-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C21H32F6N4O7S — CID 155840266

About 8-[(1-ethylpyrazol-4-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-[(1-ethylpyrazol-4-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840266) has the molecular formula C21H32F6N4O7S and a molecular weight of 598.56 g/mol. Its IUPAC name is 8-[(1-ethylpyrazol-4-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[(1-ethylpyrazol-4-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155840266
• Molecular Formula: C21H32F6N4O7S
• Molecular Weight: 598.56 g/mol
• Exact Mass: 598.19
• IUPAC Name: 8-[(1-ethylpyrazol-4-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCn1cc(CN2CCC3(CC2)CN(S(C)(=O)=O)CC3COC)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H30N4O3S.2C2HF3O2/c1-4-20-11-15(9-18-20)10-19-7-5-17(6-8-19)14-21(25(3,22)23)12-16(17)13-24-2;2*3-2(4,5)1(6)7/h9,11,16H,4-8,10,12-14H2,1-3H3;2*(H,6,7)
• InChIKey: IZFUWRFJIKBMHF-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 142.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.56
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[(1-ethylpyrazol-4-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[(1-ethylpyrazol-4-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155840266) is 8-[(1-ethylpyrazol-4-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[(1-ethylpyrazol-4-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[(1-ethylpyrazol-4-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is CCn1cc(CN2CCC3(CC2)CN(S(C)(=O)=O)CC3COC)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[(1-ethylpyrazol-4-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is IZFUWRFJIKBMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S.2C2HF3O2/c1-4-20-11-15(9-18-20)10-19-7-5-17(6-8-19)14-21(25(3,22)23)12-16(17)13-24-2;2*3-2(4,5)1(6)7/h9,11,16H,4-8,10,12-14H2,1-3H3;2*(H,6,7).

What are the key properties of 8-[(1-ethylpyrazol-4-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

8-[(1-ethylpyrazol-4-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 598.56 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1-ethylpyrazol-4-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).