3-[6-[[[1-[6-(2,6-diazaspiro[3.4]octan-6-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

C28H29F6N7O5 — CID 174232848

IUPAC3-[6-[[[1-[6-(2,6-diazaspiro[3.4]octan-6-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC(N2Cc3cc(CNC(c4ccc(N5CCC6(CNC6)C5)nn4)C(F)(F)F)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H28F3N7O3.C2HF3O2/c27-26(28,29)22(18-3-5-20(34-33-18)35-8-7-25(14-35)12-30-13-25)31-10-15-1-2-17-16(9-15)11-36(24(17)39)19-4-6-21(37)32-23(19)38;3-2(4,5)1(6)7/h1-3,5,9,19,22,30-31H,4,6-8,10-14H2,(H,32,37,38);(H,6,7)
InChIKeyNTHVGSDRESUZBC-UHFFFAOYSA-N
MW657.57 g/mol
LogP2.06
Rot. Bonds6

About 3-[6-[[[1-[6-(2,6-diazaspiro[3.4]octan-6-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid

3-[6-[[[1-[6-(2,6-diazaspiro[3.4]octan-6-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 174232848) has the molecular formula C28H29F6N7O5 and a molecular weight of 657.57 g/mol. Its IUPAC name is 3-[6-[[[1-[6-(2,6-diazaspiro[3.4]octan-6-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[6-[[[1-[6-(2,6-diazaspiro[3.4]octan-6-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID174232848
Molecular FormulaC28H29F6N7O5
Molecular Weight657.57 g/mol
Exact Mass657.21
IUPAC Name3-[6-[[[1-[6-(2,6-diazaspiro[3.4]octan-6-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC(N2Cc3cc(CNC(c4ccc(N5CCC6(CNC6)C5)nn4)C(F)(F)F)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H28F3N7O3.C2HF3O2/c27-26(28,29)22(18-3-5-20(34-33-18)35-8-7-25(14-35)12-30-13-25)31-10-15-1-2-17-16(9-15)11-36(24(17)39)19-4-6-21(37)32-23(19)38;3-2(4,5)1(6)7/h1-3,5,9,19,22,30-31H,4,6-8,10-14H2,(H,32,37,38);(H,6,7)
InChIKeyNTHVGSDRESUZBC-UHFFFAOYSA-N
XLogP2.06
TPSA156.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.57
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[[[1-[6-(2,6-diazaspiro[3.4]octan-6-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[1-[6-(2,6-diazaspiro[3.4]octan-6-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[6-[[[1-[6-(2,6-diazaspiro[3.4]octan-6-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 174232848) is 3-[6-[[[1-[6-(2,6-diazaspiro[3.4]octan-6-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[6-[[[1-[6-(2,6-diazaspiro[3.4]octan-6-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[6-[[[1-[6-(2,6-diazaspiro[3.4]octan-6-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC(N2Cc3cc(CNC(c4ccc(N5CCC6(CNC6)C5)nn4)C(F)(F)F)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[[1-[6-(2,6-diazaspiro[3.4]octan-6-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is NTHVGSDRESUZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3.C2HF3O2/c27-26(28,29)22(18-3-5-20(34-33-18)35-8-7-25(14-35)12-30-13-25)31-10-15-1-2-17-16(9-15)11-36(24(17)39)19-4-6-21(37)32-23(19)38;3-2(4,5)1(6)7/h1-3,5,9,19,22,30-31H,4,6-8,10-14H2,(H,32,37,38);(H,6,7).
What are the key properties of 3-[6-[[[1-[6-(2,6-diazaspiro[3.4]octan-6-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
3-[6-[[[1-[6-(2,6-diazaspiro[3.4]octan-6-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 657.57 g/mol, XLogP of 2.06, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[1-[6-(2,6-diazaspiro[3.4]octan-6-yl)pyridazin-3-yl]-2,2,2-trifluoroethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174232848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).