(3S,6E,8aS)-3-(2,6-difluoro-3-pyridinyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one

C25H24F2N4O2 — CID 24780591

IUPAC(3S,6E,8aS)-3-(2,6-difluoro-3-pyridinyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
SMILESCOc1cc(/C=C2\CC[C@H]3CC[C@@H](c4ccc(F)nc4F)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24F2N4O2/c1-15-13-30(14-28-15)21-8-3-16(12-22(21)33-2)11-17-4-5-18-6-9-20(31(18)25(17)32)19-7-10-23(26)29-24(19)27/h3,7-8,10-14,18,20H,4-6,9H2,1-2H3/b17-11+/t18-,20-/m0/s1
InChIKeyAUOAKAXUSQJSFI-WMSAKZMXSA-N
MW450.49 g/mol
LogP4.77
Rot. Bonds4

About (3S,6E,8aS)-3-(2,6-difluoro-3-pyridinyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one

(3S,6E,8aS)-3-(2,6-difluoro-3-pyridinyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one (PubChem CID 24780591) has the molecular formula C25H24F2N4O2 and a molecular weight of 450.49 g/mol. Its IUPAC name is (3S,6E,8aS)-3-(2,6-difluoro-3-pyridinyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one.

Molecular Properties

Compound Name(3S,6E,8aS)-3-(2,6-difluoro-3-pyridinyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
PubChem CID24780591
Molecular FormulaC25H24F2N4O2
Molecular Weight450.49 g/mol
Exact Mass450.19
IUPAC Name(3S,6E,8aS)-3-(2,6-difluoro-3-pyridinyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one
SMILESCOc1cc(/C=C2\CC[C@H]3CC[C@@H](c4ccc(F)nc4F)N3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24F2N4O2/c1-15-13-30(14-28-15)21-8-3-16(12-22(21)33-2)11-17-4-5-18-6-9-20(31(18)25(17)32)19-7-10-23(26)29-24(19)27/h3,7-8,10-14,18,20H,4-6,9H2,1-2H3/b17-11+/t18-,20-/m0/s1
InChIKeyAUOAKAXUSQJSFI-WMSAKZMXSA-N
XLogP4.77
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6E,8aS)-3-(2,6-difluoro-3-pyridinyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one?
The IUPAC name of (3S,6E,8aS)-3-(2,6-difluoro-3-pyridinyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one (CID 24780591) is (3S,6E,8aS)-3-(2,6-difluoro-3-pyridinyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one.
What is the SMILES notation for (3S,6E,8aS)-3-(2,6-difluoro-3-pyridinyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one?
The canonical SMILES for (3S,6E,8aS)-3-(2,6-difluoro-3-pyridinyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one is COc1cc(/C=C2\CC[C@H]3CC[C@@H](c4ccc(F)nc4F)N3C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (3S,6E,8aS)-3-(2,6-difluoro-3-pyridinyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one?
The InChIKey is AUOAKAXUSQJSFI-WMSAKZMXSA-N. The full InChI is InChI=1S/C25H24F2N4O2/c1-15-13-30(14-28-15)21-8-3-16(12-22(21)33-2)11-17-4-5-18-6-9-20(31(18)25(17)32)19-7-10-23(26)29-24(19)27/h3,7-8,10-14,18,20H,4-6,9H2,1-2H3/b17-11+/t18-,20-/m0/s1.
What are the key properties of (3S,6E,8aS)-3-(2,6-difluoro-3-pyridinyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one?
(3S,6E,8aS)-3-(2,6-difluoro-3-pyridinyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one has a molecular weight of 450.49 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6E,8aS)-3-(2,6-difluoro-3-pyridinyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,2,3,7,8,8a-hexahydroindolizin-5-one is sourced from PubChem (CID 24780591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).