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

C24H17F2N5O2 — CID 45255106

IUPAC(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(1-methylpyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCn1cc(-c2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cn1
InChIInChI=1S/C24H17F2N5O2/c1-31-11-15(10-29-31)14-8-18-21(19(25)9-14)33-20-5-4-13(16-3-2-6-28-22(16)26)7-17(20)24(18)12-32-23(27)30-24/h2-11H,12H2,1H3,(H2,27,30)/t24-/m0/s1
InChIKeyIFYBRJDTTGNRIE-DEOSSOPVSA-N
MW445.43 g/mol
LogP4.12
Rot. Bonds2

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

(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(1-methylpyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 45255106) has the molecular formula C24H17F2N5O2 and a molecular weight of 445.43 g/mol. Its IUPAC name is (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(1-methylpyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(1-methylpyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID45255106
Molecular FormulaC24H17F2N5O2
Molecular Weight445.43 g/mol
Exact Mass445.14
IUPAC Name(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(1-methylpyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCn1cc(-c2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cn1
InChIInChI=1S/C24H17F2N5O2/c1-31-11-15(10-29-31)14-8-18-21(19(25)9-14)33-20-5-4-13(16-3-2-6-28-22(16)26)7-17(20)24(18)12-32-23(27)30-24/h2-11H,12H2,1H3,(H2,27,30)/t24-/m0/s1
InChIKeyIFYBRJDTTGNRIE-DEOSSOPVSA-N
XLogP4.12
TPSA87.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'-(1-methylpyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(1-methylpyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 45255106) is (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(1-methylpyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(1-methylpyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(1-methylpyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is Cn1cc(-c2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cn1.
What is the InChIKey of (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(1-methylpyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is IFYBRJDTTGNRIE-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H17F2N5O2/c1-31-11-15(10-29-31)14-8-18-21(19(25)9-14)33-20-5-4-13(16-3-2-6-28-22(16)26)7-17(20)24(18)12-32-23(27)30-24/h2-11H,12H2,1H3,(H2,27,30)/t24-/m0/s1.
What are the key properties of (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(1-methylpyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(1-methylpyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 445.43 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(1-methylpyrazol-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 45255106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).