(4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-4-(2-methylpyrazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)

C25H28F6N4O7 — CID 155867347

About (4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-4-(2-methylpyrazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)

(4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-4-(2-methylpyrazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155867347) has the molecular formula C25H28F6N4O7 and a molecular weight of 610.51 g/mol. Its IUPAC name is (4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-4-(2-methylpyrazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-4-(2-methylpyrazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155867347
• Molecular Formula: C25H28F6N4O7
• Molecular Weight: 610.51 g/mol
• Exact Mass: 610.19
• IUPAC Name: (4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-4-(2-methylpyrazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCC[C@]2(CN(Cc3ccc4c(c3)OCO4)C[C@H]2c2ccnn2C)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H26N4O3.2C2HF3O2/c1-23-9-3-7-21(20(23)26)13-25(12-16(21)17-6-8-22-24(17)2)11-15-4-5-18-19(10-15)28-14-27-18;2*3-2(4,5)1(6)7/h4-6,8,10,16H,3,7,9,11-14H2,1-2H3;2*(H,6,7)/t16-,21+;;/m0../s1
• InChIKey: TUSZIPLMYKVVBF-GRTIZPKUSA-N
• XLogP: 3.25
• TPSA: 134.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.51
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-4-(2-methylpyrazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-4-(2-methylpyrazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid) (CID 155867347) is (4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-4-(2-methylpyrazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-4-(2-methylpyrazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-4-(2-methylpyrazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid) is CN1CCC[C@]2(CN(Cc3ccc4c(c3)OCO4)C[C@H]2c2ccnn2C)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-4-(2-methylpyrazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is TUSZIPLMYKVVBF-GRTIZPKUSA-N. The full InChI is InChI=1S/C21H26N4O3.2C2HF3O2/c1-23-9-3-7-21(20(23)26)13-25(12-16(21)17-6-8-22-24(17)2)11-15-4-5-18-19(10-15)28-14-27-18;2*3-2(4,5)1(6)7/h4-6,8,10,16H,3,7,9,11-14H2,1-2H3;2*(H,6,7)/t16-,21+;;/m0../s1.

What are the key properties of (4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-4-(2-methylpyrazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)?

(4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-4-(2-methylpyrazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 610.51 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-4-(2-methylpyrazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155867347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).