4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-(6-propan-2-yloxy-3-pyridinyl)pyrrolidine-2,3-dione

C25H21F3N4O5 — CID 66847955

IUPAC4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-(6-propan-2-yloxy-3-pyridinyl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(OC(F)(F)F)cc3)C2c2ccc(OC(C)C)nc2)nn1
InChIInChI=1S/C25H21F3N4O5/c1-13(2)36-19-11-7-16(12-29-19)21-20(22(33)15-5-8-17(9-6-15)37-25(26,27)28)23(34)24(35)32(21)18-10-4-14(3)30-31-18/h4-13,21,33H,1-3H3
InChIKeyVBWHJYPGUBQKPH-UHFFFAOYSA-N
MW514.46 g/mol
LogP4.49
Rot. Bonds6

About 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-(6-propan-2-yloxy-3-pyridinyl)pyrrolidine-2,3-dione

4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-(6-propan-2-yloxy-3-pyridinyl)pyrrolidine-2,3-dione (PubChem CID 66847955) has the molecular formula C25H21F3N4O5 and a molecular weight of 514.46 g/mol. Its IUPAC name is 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-(6-propan-2-yloxy-3-pyridinyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-(6-propan-2-yloxy-3-pyridinyl)pyrrolidine-2,3-dione
PubChem CID66847955
Molecular FormulaC25H21F3N4O5
Molecular Weight514.46 g/mol
Exact Mass514.15
IUPAC Name4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-(6-propan-2-yloxy-3-pyridinyl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(OC(F)(F)F)cc3)C2c2ccc(OC(C)C)nc2)nn1
InChIInChI=1S/C25H21F3N4O5/c1-13(2)36-19-11-7-16(12-29-19)21-20(22(33)15-5-8-17(9-6-15)37-25(26,27)28)23(34)24(35)32(21)18-10-4-14(3)30-31-18/h4-13,21,33H,1-3H3
InChIKeyVBWHJYPGUBQKPH-UHFFFAOYSA-N
XLogP4.49
TPSA114.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-(6-propan-2-yloxy-3-pyridinyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-(6-propan-2-yloxy-3-pyridinyl)pyrrolidine-2,3-dione (CID 66847955) is 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-(6-propan-2-yloxy-3-pyridinyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-(6-propan-2-yloxy-3-pyridinyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-(6-propan-2-yloxy-3-pyridinyl)pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(OC(F)(F)F)cc3)C2c2ccc(OC(C)C)nc2)nn1.
What is the InChIKey of 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-(6-propan-2-yloxy-3-pyridinyl)pyrrolidine-2,3-dione?
The InChIKey is VBWHJYPGUBQKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O5/c1-13(2)36-19-11-7-16(12-29-19)21-20(22(33)15-5-8-17(9-6-15)37-25(26,27)28)23(34)24(35)32(21)18-10-4-14(3)30-31-18/h4-13,21,33H,1-3H3.
What are the key properties of 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-(6-propan-2-yloxy-3-pyridinyl)pyrrolidine-2,3-dione?
4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-(6-propan-2-yloxy-3-pyridinyl)pyrrolidine-2,3-dione has a molecular weight of 514.46 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-[4-(trifluoromethoxy)phenyl]methylidene]-1-(6-methylpyridazin-3-yl)-5-(6-propan-2-yloxy-3-pyridinyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 66847955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).