2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid

C23H17ClF3N3O5 — CID 87503805

IUPAC2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccnc3Cl)ccc1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H16ClN3O3.C2HF3O2/c1-26-13-5-7-18-16(10-13)21(11-27-20(23)25-21)15-9-12(4-6-17(15)28-18)14-3-2-8-24-19(14)22;3-2(4,5)1(6)7/h2-10H,11H2,1H3,(H2,23,25);(H,6,7)
InChIKeyXKJGCJQWRXTQJA-UHFFFAOYSA-N
MW507.85 g/mol
LogP4.74
Rot. Bonds2

About 2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid

2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 87503805) has the molecular formula C23H17ClF3N3O5 and a molecular weight of 507.85 g/mol. Its IUPAC name is 2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid
PubChem CID87503805
Molecular FormulaC23H17ClF3N3O5
Molecular Weight507.85 g/mol
Exact Mass507.08
IUPAC Name2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccnc3Cl)ccc1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H16ClN3O3.C2HF3O2/c1-26-13-5-7-18-16(10-13)21(11-27-20(23)25-21)15-9-12(4-6-17(15)28-18)14-3-2-8-24-19(14)22;3-2(4,5)1(6)7/h2-10H,11H2,1H3,(H2,23,25);(H,6,7)
InChIKeyXKJGCJQWRXTQJA-UHFFFAOYSA-N
XLogP4.74
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.85
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 87503806
2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid
CID 71492503
(4S)-3'-chloro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 86640739
7'-(2-fluoro-3-pyridinyl)-3'-(2-methoxy-2-methylpropoxy)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 58466137
2'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-iodospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 58466183
3-[2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2,2-dimethylpropanenitrile
CID 67241717
1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol
CID 67437483
[(4R)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl] trifluoromethanesulfonate
CID 86658491
2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane
CID 158686493
(4S)-2'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 58466214
(4R)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67248077
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 67242239

Frequently Asked Questions

What is the IUPAC name of 2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid (CID 87503805) is 2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccnc3Cl)ccc1O2.O=C(O)C(F)(F)F.
What is the InChIKey of 2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XKJGCJQWRXTQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3.C2HF3O2/c1-26-13-5-7-18-16(10-13)21(11-27-20(23)25-21)15-9-12(4-6-17(15)28-18)14-3-2-8-24-19(14)22;3-2(4,5)1(6)7/h2-10H,11H2,1H3,(H2,23,25);(H,6,7).
What are the key properties of 2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid?
2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 507.85 g/mol, XLogP of 4.74, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87503805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).