(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-pyridin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

C25H16F2N4O2 — CID 53464819

IUPAC(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-pyridin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(-c3ccccn3)cc12
InChIInChI=1S/C25H16F2N4O2/c26-19-12-15(20-5-1-2-8-29-20)11-18-22(19)33-21-7-6-14(16-4-3-9-30-23(16)27)10-17(21)25(18)13-32-24(28)31-25/h1-12H,13H2,(H2,28,31)/t25-/m0/s1
InChIKeyAOVGTKMDLMZYPT-VWLOTQADSA-N
MW442.43 g/mol
LogP4.78
Rot. Bonds2

About (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-pyridin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-pyridin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 53464819) has the molecular formula C25H16F2N4O2 and a molecular weight of 442.43 g/mol. Its IUPAC name is (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-pyridin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-pyridin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID53464819
Molecular FormulaC25H16F2N4O2
Molecular Weight442.43 g/mol
Exact Mass442.12
IUPAC Name(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-pyridin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESNC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(-c3ccccn3)cc12
InChIInChI=1S/C25H16F2N4O2/c26-19-12-15(20-5-1-2-8-29-20)11-18-22(19)33-21-7-6-14(16-4-3-9-30-23(16)27)10-17(21)25(18)13-32-24(28)31-25/h1-12H,13H2,(H2,28,31)/t25-/m0/s1
InChIKeyAOVGTKMDLMZYPT-VWLOTQADSA-N
XLogP4.78
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-pyridin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-pyridin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 53464819) is (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-pyridin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-pyridin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-pyridin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(-c3ccccn3)cc12.
What is the InChIKey of (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-pyridin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is AOVGTKMDLMZYPT-VWLOTQADSA-N. The full InChI is InChI=1S/C25H16F2N4O2/c26-19-12-15(20-5-1-2-8-29-20)11-18-22(19)33-21-7-6-14(16-4-3-9-30-23(16)27)10-17(21)25(18)13-32-24(28)31-25/h1-12H,13H2,(H2,28,31)/t25-/m0/s1.
What are the key properties of (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-pyridin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-pyridin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 442.43 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-pyridin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 53464819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).