[2-amino-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-oxazolidine-4,9'-xanthene]-2-yl] 2,2,2-trifluoroacetate

C26H27F3N4O5 — CID 67248366

IUPAC[2-amino-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-oxazolidine-4,9'-xanthene]-2-yl] 2,2,2-trifluoroacetate
SMILESCc1[nH]ncc1-c1ccc2c(c1)C1(COC(N)(OC(=O)C(F)(F)F)N1)c1cc(OCC(C)(C)C)ccc1O2
InChIInChI=1S/C26H27F3N4O5/c1-14-17(11-31-32-14)15-5-7-20-18(9-15)24(13-36-26(30,33-24)38-22(34)25(27,28)29)19-10-16(6-8-21(19)37-20)35-12-23(2,3)4/h5-11,33H,12-13,30H2,1-4H3,(H,31,32)
InChIKeyMAUCBWGCRVNHOF-UHFFFAOYSA-N
MW532.52 g/mol
LogP4.45
Rot. Bonds4

About [2-amino-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-oxazolidine-4,9'-xanthene]-2-yl] 2,2,2-trifluoroacetate

[2-amino-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-oxazolidine-4,9'-xanthene]-2-yl] 2,2,2-trifluoroacetate (PubChem CID 67248366) has the molecular formula C26H27F3N4O5 and a molecular weight of 532.52 g/mol. Its IUPAC name is [2-amino-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-oxazolidine-4,9'-xanthene]-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-amino-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-oxazolidine-4,9'-xanthene]-2-yl] 2,2,2-trifluoroacetate
PubChem CID67248366
Molecular FormulaC26H27F3N4O5
Molecular Weight532.52 g/mol
Exact Mass532.19
IUPAC Name[2-amino-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-oxazolidine-4,9'-xanthene]-2-yl] 2,2,2-trifluoroacetate
SMILESCc1[nH]ncc1-c1ccc2c(c1)C1(COC(N)(OC(=O)C(F)(F)F)N1)c1cc(OCC(C)(C)C)ccc1O2
InChIInChI=1S/C26H27F3N4O5/c1-14-17(11-31-32-14)15-5-7-20-18(9-15)24(13-36-26(30,33-24)38-22(34)25(27,28)29)19-10-16(6-8-21(19)37-20)35-12-23(2,3)4/h5-11,33H,12-13,30H2,1-4H3,(H,31,32)
InChIKeyMAUCBWGCRVNHOF-UHFFFAOYSA-N
XLogP4.45
TPSA120.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-oxazolidine-4,9'-xanthene]-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-amino-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-oxazolidine-4,9'-xanthene]-2-yl] 2,2,2-trifluoroacetate (CID 67248366) is [2-amino-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-oxazolidine-4,9'-xanthene]-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-amino-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-oxazolidine-4,9'-xanthene]-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-amino-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-oxazolidine-4,9'-xanthene]-2-yl] 2,2,2-trifluoroacetate is Cc1[nH]ncc1-c1ccc2c(c1)C1(COC(N)(OC(=O)C(F)(F)F)N1)c1cc(OCC(C)(C)C)ccc1O2.
What is the InChIKey of [2-amino-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-oxazolidine-4,9'-xanthene]-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is MAUCBWGCRVNHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O5/c1-14-17(11-31-32-14)15-5-7-20-18(9-15)24(13-36-26(30,33-24)38-22(34)25(27,28)29)19-10-16(6-8-21(19)37-20)35-12-23(2,3)4/h5-11,33H,12-13,30H2,1-4H3,(H,31,32).
What are the key properties of [2-amino-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-oxazolidine-4,9'-xanthene]-2-yl] 2,2,2-trifluoroacetate?
[2-amino-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-oxazolidine-4,9'-xanthene]-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 532.52 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[1,3-oxazolidine-4,9'-xanthene]-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67248366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).