2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one

C26H16F3N5O2 — CID 90656183

IUPAC2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one
SMILESCN1C(=O)C2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(-c3ccnc(F)c3)cc12
InChIInChI=1S/C26H16F3N5O2/c1-34-24(35)26(33-25(34)30)17-9-14(16-3-2-7-32-23(16)29)4-5-20(17)36-22-18(26)10-15(11-19(22)27)13-6-8-31-21(28)12-13/h2-12H,1H3,(H2,30,33)
InChIKeyJCWKMXKBFBTZOR-UHFFFAOYSA-N
MW487.44 g/mol
LogP4.36
Rot. Bonds2

About 2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one

2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one (PubChem CID 90656183) has the molecular formula C26H16F3N5O2 and a molecular weight of 487.44 g/mol. Its IUPAC name is 2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one.

Molecular Properties

Compound Name2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one
PubChem CID90656183
Molecular FormulaC26H16F3N5O2
Molecular Weight487.44 g/mol
Exact Mass487.13
IUPAC Name2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one
SMILESCN1C(=O)C2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(-c3ccnc(F)c3)cc12
InChIInChI=1S/C26H16F3N5O2/c1-34-24(35)26(33-25(34)30)17-9-14(16-3-2-7-32-23(16)29)4-5-20(17)36-22-18(26)10-15(11-19(22)27)13-6-8-31-21(28)12-13/h2-12H,1H3,(H2,30,33)
InChIKeyJCWKMXKBFBTZOR-UHFFFAOYSA-N
XLogP4.36
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 54.36
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 2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one?
The IUPAC name of 2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one (CID 90656183) is 2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one.
What is the SMILES notation for 2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one?
The canonical SMILES for 2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one is CN1C(=O)C2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(-c3ccnc(F)c3)cc12.
What is the InChIKey of 2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one?
The InChIKey is JCWKMXKBFBTZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3N5O2/c1-34-24(35)26(33-25(34)30)17-9-14(16-3-2-7-32-23(16)29)4-5-20(17)36-22-18(26)10-15(11-19(22)27)13-6-8-31-21(28)12-13/h2-12H,1H3,(H2,30,33).
What are the key properties of 2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one?
2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one has a molecular weight of 487.44 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)-3-methylspiro[imidazole-5,9'-xanthene]-4-one is sourced from PubChem (CID 90656183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).