(5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

C25H26FN7OS — CID 86279245

IUPAC(5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCN1CCN(c2ccc(-c3cnc4ccc(/C=C5\SC(N6CCCC6)=NC5=O)nn34)cc2F)CC1
InChIInChI=1S/C25H26FN7OS/c1-30-10-12-31(13-11-30)20-6-4-17(14-19(20)26)21-16-27-23-7-5-18(29-33(21)23)15-22-24(34)28-25(35-22)32-8-2-3-9-32/h4-7,14-16H,2-3,8-13H2,1H3/b22-15-
InChIKeyDZEPATYEQUESHF-JCMHNJIXSA-N
MW491.60 g/mol
LogP3.35
Rot. Bonds3

About (5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

(5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 86279245) has the molecular formula C25H26FN7OS and a molecular weight of 491.60 g/mol. Its IUPAC name is (5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID86279245
Molecular FormulaC25H26FN7OS
Molecular Weight491.60 g/mol
Exact Mass491.19
IUPAC Name(5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCN1CCN(c2ccc(-c3cnc4ccc(/C=C5\SC(N6CCCC6)=NC5=O)nn34)cc2F)CC1
InChIInChI=1S/C25H26FN7OS/c1-30-10-12-31(13-11-30)20-6-4-17(14-19(20)26)21-16-27-23-7-5-18(29-33(21)23)15-22-24(34)28-25(35-22)32-8-2-3-9-32/h4-7,14-16H,2-3,8-13H2,1H3/b22-15-
InChIKeyDZEPATYEQUESHF-JCMHNJIXSA-N
XLogP3.35
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 86279245) is (5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is CN1CCN(c2ccc(-c3cnc4ccc(/C=C5\SC(N6CCCC6)=NC5=O)nn34)cc2F)CC1.
What is the InChIKey of (5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is DZEPATYEQUESHF-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H26FN7OS/c1-30-10-12-31(13-11-30)20-6-4-17(14-19(20)26)21-16-27-23-7-5-18(29-33(21)23)15-22-24(34)28-25(35-22)32-8-2-3-9-32/h4-7,14-16H,2-3,8-13H2,1H3/b22-15-.
What are the key properties of (5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
(5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 491.60 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-b]pyridazin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 86279245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).