(3E)-3-[[8-(cyclopropylamino)-6-(4,4-difluoropiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione

C19H20F2N6O2 — CID 58196562

IUPAC(3E)-3-[[8-(cyclopropylamino)-6-(4,4-difluoropiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnc3c(NC4CC4)cc(N4CCC(F)(F)CC4)nn23)C(=O)N1
InChIInChI=1S/C19H20F2N6O2/c20-19(21)3-5-26(6-4-19)15-9-14(23-12-1-2-12)17-22-10-13(27(17)25-15)7-11-8-16(28)24-18(11)29/h7,9-10,12,23H,1-6,8H2,(H,24,28,29)/b11-7+
InChIKeyKWZHRTNTIIEOGD-YRNVUSSQSA-N
MW402.41 g/mol
LogP1.97
Rot. Bonds4

About (3E)-3-[[8-(cyclopropylamino)-6-(4,4-difluoropiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[8-(cyclopropylamino)-6-(4,4-difluoropiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196562) has the molecular formula C19H20F2N6O2 and a molecular weight of 402.41 g/mol. Its IUPAC name is (3E)-3-[[8-(cyclopropylamino)-6-(4,4-difluoropiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[8-(cyclopropylamino)-6-(4,4-difluoropiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196562
Molecular FormulaC19H20F2N6O2
Molecular Weight402.41 g/mol
Exact Mass402.16
IUPAC Name(3E)-3-[[8-(cyclopropylamino)-6-(4,4-difluoropiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnc3c(NC4CC4)cc(N4CCC(F)(F)CC4)nn23)C(=O)N1
InChIInChI=1S/C19H20F2N6O2/c20-19(21)3-5-26(6-4-19)15-9-14(23-12-1-2-12)17-22-10-13(27(17)25-15)7-11-8-16(28)24-18(11)29/h7,9-10,12,23H,1-6,8H2,(H,24,28,29)/b11-7+
InChIKeyKWZHRTNTIIEOGD-YRNVUSSQSA-N
XLogP1.97
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3E)-3-[[8-(cyclopropylamino)-6-(4,4-difluoropiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[8-(cyclopropylamino)-6-(4,4-difluoropiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[8-(cyclopropylamino)-6-(4,4-difluoropiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196562) is (3E)-3-[[8-(cyclopropylamino)-6-(4,4-difluoropiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[8-(cyclopropylamino)-6-(4,4-difluoropiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[8-(cyclopropylamino)-6-(4,4-difluoropiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnc3c(NC4CC4)cc(N4CCC(F)(F)CC4)nn23)C(=O)N1.
What is the InChIKey of (3E)-3-[[8-(cyclopropylamino)-6-(4,4-difluoropiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is KWZHRTNTIIEOGD-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H20F2N6O2/c20-19(21)3-5-26(6-4-19)15-9-14(23-12-1-2-12)17-22-10-13(27(17)25-15)7-11-8-16(28)24-18(11)29/h7,9-10,12,23H,1-6,8H2,(H,24,28,29)/b11-7+.
What are the key properties of (3E)-3-[[8-(cyclopropylamino)-6-(4,4-difluoropiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[8-(cyclopropylamino)-6-(4,4-difluoropiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 402.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[8-(cyclopropylamino)-6-(4,4-difluoropiperidin-1-yl)imidazo[1,2-b]pyridazin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).