2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one

C21H19F3N4O2 — CID 56949291

IUPAC2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(N=C1N)c1cc(-c3cccnc3F)ccc1OC1CCC(F)(F)CC12
InChIInChI=1S/C21H19F3N4O2/c1-28-18(29)21(27-19(28)25)13-9-11(12-3-2-8-26-17(12)22)4-5-15(13)30-16-6-7-20(23,24)10-14(16)21/h2-5,8-9,14,16H,6-7,10H2,1H3,(H2,25,27)
InChIKeyFMPILIYIQGZAGA-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.07
Rot. Bonds1

About 2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one

2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one (PubChem CID 56949291) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one.

Molecular Properties

Compound Name2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one
PubChem CID56949291
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(N=C1N)c1cc(-c3cccnc3F)ccc1OC1CCC(F)(F)CC12
InChIInChI=1S/C21H19F3N4O2/c1-28-18(29)21(27-19(28)25)13-9-11(12-3-2-8-26-17(12)22)4-5-15(13)30-16-6-7-20(23,24)10-14(16)21/h2-5,8-9,14,16H,6-7,10H2,1H3,(H2,25,27)
InChIKeyFMPILIYIQGZAGA-UHFFFAOYSA-N
XLogP3.07
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one?
The IUPAC name of 2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one (CID 56949291) is 2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one.
What is the SMILES notation for 2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one?
The canonical SMILES for 2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one is CN1C(=O)C2(N=C1N)c1cc(-c3cccnc3F)ccc1OC1CCC(F)(F)CC12.
What is the InChIKey of 2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one?
The InChIKey is FMPILIYIQGZAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-28-18(29)21(27-19(28)25)13-9-11(12-3-2-8-26-17(12)22)4-5-15(13)30-16-6-7-20(23,24)10-14(16)21/h2-5,8-9,14,16H,6-7,10H2,1H3,(H2,25,27).
What are the key properties of 2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one?
2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one has a molecular weight of 416.40 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-2,2-difluoro-7-(2-fluoro-3-pyridinyl)-3'-methylspiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,5'-imidazole]-4'-one is sourced from PubChem (CID 56949291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).