(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid

C26H27F3N4O5 — CID 67248363

IUPAC(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1[nH]ncc1-c1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(OCC(C)(C)C)ccc1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4O3.C2HF3O2/c1-14-17(11-26-28-14)15-5-7-20-18(9-15)24(13-30-22(25)27-24)19-10-16(6-8-21(19)31-20)29-12-23(2,3)4;3-2(4,5)1(6)7/h5-11H,12-13H2,1-4H3,(H2,25,27)(H,26,28);(H,6,7)/t24-;/m0./s1
InChIKeyAUVKQWPALJBWFS-JIDHJSLPSA-N
MW532.52 g/mol
LogP5.14
Rot. Bonds3

About (4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid

(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 67248363) has the molecular formula C26H27F3N4O5 and a molecular weight of 532.52 g/mol. Its IUPAC name is (4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid
PubChem CID67248363
Molecular FormulaC26H27F3N4O5
Molecular Weight532.52 g/mol
Exact Mass532.19
IUPAC Name(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1[nH]ncc1-c1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(OCC(C)(C)C)ccc1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4O3.C2HF3O2/c1-14-17(11-26-28-14)15-5-7-20-18(9-15)24(13-30-22(25)27-24)19-10-16(6-8-21(19)31-20)29-12-23(2,3)4;3-2(4,5)1(6)7/h5-11H,12-13H2,1-4H3,(H2,25,27)(H,26,28);(H,6,7)/t24-;/m0./s1
InChIKeyAUVKQWPALJBWFS-JIDHJSLPSA-N
XLogP5.14
TPSA132.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid (CID 67248363) is (4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid is Cc1[nH]ncc1-c1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(OCC(C)(C)C)ccc1O2.O=C(O)C(F)(F)F.
What is the InChIKey of (4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is AUVKQWPALJBWFS-JIDHJSLPSA-N. The full InChI is InChI=1S/C24H26N4O3.C2HF3O2/c1-14-17(11-26-28-14)15-5-7-20-18(9-15)24(13-30-22(25)27-24)19-10-16(6-8-21(19)31-20)29-12-23(2,3)4;3-2(4,5)1(6)7/h5-11H,12-13H2,1-4H3,(H2,25,27)(H,26,28);(H,6,7)/t24-;/m0./s1.
What are the key properties of (4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid?
(4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 532.52 g/mol, XLogP of 5.14, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2'-(2,2-dimethylpropoxy)-7'-(5-methyl-1H-pyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67248363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).