3-(6-bromo-2-pyridinyl)-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine

C21H17BrFN5 — CID 76765256

IUPAC3-(6-bromo-2-pyridinyl)-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
SMILESFc1cccc(C2CCCN2c2ccc3ncc(-c4cccc(Br)n4)n3n2)c1
InChIInChI=1S/C21H17BrFN5/c22-19-8-2-6-16(25-19)18-13-24-20-9-10-21(26-28(18)20)27-11-3-7-17(27)14-4-1-5-15(23)12-14/h1-2,4-6,8-10,12-13,17H,3,7,11H2
InChIKeyKBRNOAATXYTVMT-UHFFFAOYSA-N
MW438.30 g/mol
LogP5.03
Rot. Bonds3

About 3-(6-bromo-2-pyridinyl)-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine

3-(6-bromo-2-pyridinyl)-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine (PubChem CID 76765256) has the molecular formula C21H17BrFN5 and a molecular weight of 438.30 g/mol. Its IUPAC name is 3-(6-bromo-2-pyridinyl)-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-(6-bromo-2-pyridinyl)-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
PubChem CID76765256
Molecular FormulaC21H17BrFN5
Molecular Weight438.30 g/mol
Exact Mass437.07
IUPAC Name3-(6-bromo-2-pyridinyl)-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
SMILESFc1cccc(C2CCCN2c2ccc3ncc(-c4cccc(Br)n4)n3n2)c1
InChIInChI=1S/C21H17BrFN5/c22-19-8-2-6-16(25-19)18-13-24-20-9-10-21(26-28(18)20)27-11-3-7-17(27)14-4-1-5-15(23)12-14/h1-2,4-6,8-10,12-13,17H,3,7,11H2
InChIKeyKBRNOAATXYTVMT-UHFFFAOYSA-N
XLogP5.03
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.30
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-pyridinyl)-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine?
The IUPAC name of 3-(6-bromo-2-pyridinyl)-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine (CID 76765256) is 3-(6-bromo-2-pyridinyl)-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-(6-bromo-2-pyridinyl)-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-(6-bromo-2-pyridinyl)-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine is Fc1cccc(C2CCCN2c2ccc3ncc(-c4cccc(Br)n4)n3n2)c1.
What is the InChIKey of 3-(6-bromo-2-pyridinyl)-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine?
The InChIKey is KBRNOAATXYTVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN5/c22-19-8-2-6-16(25-19)18-13-24-20-9-10-21(26-28(18)20)27-11-3-7-17(27)14-4-1-5-15(23)12-14/h1-2,4-6,8-10,12-13,17H,3,7,11H2.
What are the key properties of 3-(6-bromo-2-pyridinyl)-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine?
3-(6-bromo-2-pyridinyl)-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine has a molecular weight of 438.30 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2-pyridinyl)-6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 76765256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).