(5R)-5-[[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenoxy]methyl]pyrrolidin-2-one

C27H27FN6O2 — CID 89130990

IUPAC(5R)-5-[[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenoxy]methyl]pyrrolidin-2-one
SMILESNc1cc(-c2cnc3ccc(N4CCCC4c4cccc(F)c4)nn23)ccc1OC[C@H]1CCC(=O)N1
InChIInChI=1S/C27H27FN6O2/c28-19-4-1-3-17(13-19)22-5-2-12-33(22)26-10-9-25-30-15-23(34(25)32-26)18-6-8-24(21(29)14-18)36-16-20-7-11-27(35)31-20/h1,3-4,6,8-10,13-15,20,22H,2,5,7,11-12,16,29H2,(H,31,35)/t20-,22?/m1/s1
InChIKeyOXPDYPXJXGLRIY-PSDZMVHGSA-N
MW486.55 g/mol
LogP4.12
Rot. Bonds6

About (5R)-5-[[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenoxy]methyl]pyrrolidin-2-one

(5R)-5-[[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenoxy]methyl]pyrrolidin-2-one (PubChem CID 89130990) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is (5R)-5-[[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenoxy]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenoxy]methyl]pyrrolidin-2-one
PubChem CID89130990
Molecular FormulaC27H27FN6O2
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC Name(5R)-5-[[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenoxy]methyl]pyrrolidin-2-one
SMILESNc1cc(-c2cnc3ccc(N4CCCC4c4cccc(F)c4)nn23)ccc1OC[C@H]1CCC(=O)N1
InChIInChI=1S/C27H27FN6O2/c28-19-4-1-3-17(13-19)22-5-2-12-33(22)26-10-9-25-30-15-23(34(25)32-26)18-6-8-24(21(29)14-18)36-16-20-7-11-27(35)31-20/h1,3-4,6,8-10,13-15,20,22H,2,5,7,11-12,16,29H2,(H,31,35)/t20-,22?/m1/s1
InChIKeyOXPDYPXJXGLRIY-PSDZMVHGSA-N
XLogP4.12
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R)-5-[[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenoxy]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenoxy]methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenoxy]methyl]pyrrolidin-2-one (CID 89130990) is (5R)-5-[[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenoxy]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenoxy]methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenoxy]methyl]pyrrolidin-2-one is Nc1cc(-c2cnc3ccc(N4CCCC4c4cccc(F)c4)nn23)ccc1OC[C@H]1CCC(=O)N1.
What is the InChIKey of (5R)-5-[[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenoxy]methyl]pyrrolidin-2-one?
The InChIKey is OXPDYPXJXGLRIY-PSDZMVHGSA-N. The full InChI is InChI=1S/C27H27FN6O2/c28-19-4-1-3-17(13-19)22-5-2-12-33(22)26-10-9-25-30-15-23(34(25)32-26)18-6-8-24(21(29)14-18)36-16-20-7-11-27(35)31-20/h1,3-4,6,8-10,13-15,20,22H,2,5,7,11-12,16,29H2,(H,31,35)/t20-,22?/m1/s1.
What are the key properties of (5R)-5-[[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenoxy]methyl]pyrrolidin-2-one?
(5R)-5-[[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenoxy]methyl]pyrrolidin-2-one has a molecular weight of 486.55 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[2-amino-4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]phenoxy]methyl]pyrrolidin-2-one is sourced from PubChem (CID 89130990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).